TY  - CONF
AU  - Jelić, Stefan
AU  - Ćirković, Jovana
AU  - Jovanović, Jelena
AU  - Radojković, Aleksandar
AU  - Novaković, Tatjana
AU  - Branković, Goran
AU  - Branković, Zorica
PY  - 2023
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/2296
AB  - Efficiency of a semiconductor catalyst is directly correlated to its surface to
which a reactant species is adsorbed. There are several ways to optimize the active
surface, such as synthesis, processing or any aftertreatment of a photocatalytic
material. Our research was focused on modifying the existing sonochemically
assisted synthesis of bismuth vanadate.
Two optimization methods were used in order to increase specific surface of the
photocatalyst and number of its active sites. The first method was to change
concentration of reactants used in the synthesis to reduce agglomeration of bismuth
vanadate. Sonochemically assisted synthesis was performed with three different
concentrations of reactants to observe agglomeration tendency of the catalyst. The
other method included the use of sodium dodecyl sulfate (SDS) as a surfactant in
synthesis at highest concentration in order to hinder the particle growth.
Bismuth vanadate was shown to degrade mordant blue 9 dye (MB9) most
effectively in alkaline medium (pH = 13) under visible light, discoloring the solution
in under 2 hours, while the highest adsorption of MB9 is observed in acidic solution
(pH = 1).
PB  - Serbian Society for Ceramic Materials
T1  - Synthesis of Bismuth Vanadate Photocatalyst with Enhanced Adsorption Properties
UR  - https://hdl.handle.net/21.15107/rcub_rimsi_2296
ER  - 

@conference{
author = "Jelić, Stefan and Ćirković, Jovana and Jovanović, Jelena and Radojković, Aleksandar and Novaković, Tatjana and Branković, Goran and Branković, Zorica",
year = "2023",
abstract = "Efficiency of a semiconductor catalyst is directly correlated to its surface to
which a reactant species is adsorbed. There are several ways to optimize the active
surface, such as synthesis, processing or any aftertreatment of a photocatalytic
material. Our research was focused on modifying the existing sonochemically
assisted synthesis of bismuth vanadate.
Two optimization methods were used in order to increase specific surface of the
photocatalyst and number of its active sites. The first method was to change
concentration of reactants used in the synthesis to reduce agglomeration of bismuth
vanadate. Sonochemically assisted synthesis was performed with three different
concentrations of reactants to observe agglomeration tendency of the catalyst. The
other method included the use of sodium dodecyl sulfate (SDS) as a surfactant in
synthesis at highest concentration in order to hinder the particle growth.
Bismuth vanadate was shown to degrade mordant blue 9 dye (MB9) most
effectively in alkaline medium (pH = 13) under visible light, discoloring the solution
in under 2 hours, while the highest adsorption of MB9 is observed in acidic solution
(pH = 1).",
publisher = "Serbian Society for Ceramic Materials",
title = "Synthesis of Bismuth Vanadate Photocatalyst with Enhanced Adsorption Properties",
url = "https://hdl.handle.net/21.15107/rcub_rimsi_2296"
}

Jelić, S., Ćirković, J., Jovanović, J., Radojković, A., Novaković, T., Branković, G.,& Branković, Z.. (2023). Synthesis of Bismuth Vanadate Photocatalyst with Enhanced Adsorption Properties. 
Serbian Society for Ceramic Materials..
https://hdl.handle.net/21.15107/rcub_rimsi_2296

Jelić S, Ćirković J, Jovanović J, Radojković A, Novaković T, Branković G, Branković Z. Synthesis of Bismuth Vanadate Photocatalyst with Enhanced Adsorption Properties. 2023;.
https://hdl.handle.net/21.15107/rcub_rimsi_2296 .

Jelić, Stefan, Ćirković, Jovana, Jovanović, Jelena, Radojković, Aleksandar, Novaković, Tatjana, Branković, Goran, Branković, Zorica, "Synthesis of Bismuth Vanadate Photocatalyst with Enhanced Adsorption Properties" (2023),
https://hdl.handle.net/21.15107/rcub_rimsi_2296 .

TY  - CONF
AU  - Jelić, Stefan
AU  - Ćirković, Jovana
AU  - Jovanović, Jelena
AU  - Radojković, Aleksandar
AU  - Novaković, Tatjana
AU  - Branković, Goran
AU  - Branković, Zorica
PY  - 2022
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/1776
AB  - The BiVO4 sample was successfully synthesized from a mixture of ammonium vanadate, bismuth(III) nitrate, and nitric acid exposed to ultrasound irradiation. Structure, microstructure and optical properties of the obtained BiVO4 nanopowder were investigated. X-ray diffraction (XRD) analysis confirmed single phase monoclinic lattice system with average crystallite size of 50 nm in diameter. Scanning electron microscopy (SEM) micrographs revealed the tendency of crystallites to agglomerate forming larger irregular sub-micron spheres. Brunauer-Emmett-Teller (BET) method was used to estimate the specific surface area of the sample and determine pore shape and size. UV–vis spectroscopy measurements have revealed favorably high absorbance of the visible light with the calculated band-gap value of 2.48 eV. Calculated values of valence and conducting band energies are +2.77 eV and +0.29 eV respectively, suggested that BiVO4 can be used for photocatalytic degradation under sunlight irradiation as evident from the UV–vis spectrum.
PB  - Institut za multidisciplinarna istraživanja Kneza Višeslava 1, 11000 Belgrade, Serbia
C3  - The 6 th Conference of The Serbian Society for Ceramic Materials: 6CSCS-2022, Belgrade, Serbia
T1  - Ultrasonic synthesis and characterization of mesoporous monoclinic BiVO4 nanopowder
SP  - 64
UR  - https://hdl.handle.net/21.15107/rcub_rimsi_1776
ER  - 

@conference{
author = "Jelić, Stefan and Ćirković, Jovana and Jovanović, Jelena and Radojković, Aleksandar and Novaković, Tatjana and Branković, Goran and Branković, Zorica",
year = "2022",
abstract = "The BiVO4 sample was successfully synthesized from a mixture of ammonium vanadate, bismuth(III) nitrate, and nitric acid exposed to ultrasound irradiation. Structure, microstructure and optical properties of the obtained BiVO4 nanopowder were investigated. X-ray diffraction (XRD) analysis confirmed single phase monoclinic lattice system with average crystallite size of 50 nm in diameter. Scanning electron microscopy (SEM) micrographs revealed the tendency of crystallites to agglomerate forming larger irregular sub-micron spheres. Brunauer-Emmett-Teller (BET) method was used to estimate the specific surface area of the sample and determine pore shape and size. UV–vis spectroscopy measurements have revealed favorably high absorbance of the visible light with the calculated band-gap value of 2.48 eV. Calculated values of valence and conducting band energies are +2.77 eV and +0.29 eV respectively, suggested that BiVO4 can be used for photocatalytic degradation under sunlight irradiation as evident from the UV–vis spectrum.",
publisher = "Institut za multidisciplinarna istraživanja Kneza Višeslava 1, 11000 Belgrade, Serbia",
journal = "The 6 th Conference of The Serbian Society for Ceramic Materials: 6CSCS-2022, Belgrade, Serbia",
title = "Ultrasonic synthesis and characterization of mesoporous monoclinic BiVO4 nanopowder",
pages = "64",
url = "https://hdl.handle.net/21.15107/rcub_rimsi_1776"
}

Jelić, S., Ćirković, J., Jovanović, J., Radojković, A., Novaković, T., Branković, G.,& Branković, Z.. (2022). Ultrasonic synthesis and characterization of mesoporous monoclinic BiVO4 nanopowder. in The 6 th Conference of The Serbian Society for Ceramic Materials: 6CSCS-2022, Belgrade, Serbia
Institut za multidisciplinarna istraživanja Kneza Višeslava 1, 11000 Belgrade, Serbia., 64.
https://hdl.handle.net/21.15107/rcub_rimsi_1776

Jelić S, Ćirković J, Jovanović J, Radojković A, Novaković T, Branković G, Branković Z. Ultrasonic synthesis and characterization of mesoporous monoclinic BiVO4 nanopowder. in The 6 th Conference of The Serbian Society for Ceramic Materials: 6CSCS-2022, Belgrade, Serbia. 2022;:64.
https://hdl.handle.net/21.15107/rcub_rimsi_1776 .

Jelić, Stefan, Ćirković, Jovana, Jovanović, Jelena, Radojković, Aleksandar, Novaković, Tatjana, Branković, Goran, Branković, Zorica, "Ultrasonic synthesis and characterization of mesoporous monoclinic BiVO4 nanopowder" in The 6 th Conference of The Serbian Society for Ceramic Materials: 6CSCS-2022, Belgrade, Serbia (2022):64,
https://hdl.handle.net/21.15107/rcub_rimsi_1776 .

TY  - CONF
AU  - Jovanović, Jelena
AU  - Jelić, Stefan
AU  - Ćirković, Jovana
AU  - Radojković, Aleksandar
AU  - Branković, Goran
AU  - Branković, Zorica
PY  - 2022
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/1751
AB  - The photocatalytic degradation of highly toxic azo dye Mordant Blue 9 (MB 9) was investigated using single-phase monoclinic BiVO4 nanopowder as a photocatalyst under the simulated solar irradiation. The photodegradation process as a function of different pH values of aqueous dye solution (pH = 1 – 13) and irradiation time was investigated, and the complete degradation mechanism was proposed. MB 9 was resistant to direct photolysis and the BiVO4 nanoparticles exhibited higher photocatalytic activity in a basic medium than in neutral and acid media. Photodegradation of the dye molecules occurred primarily due to a reaction with the photo-generated holes and OH– anions forming ∙OH radicals. The alkaline pH range favors the formation of more ∙OH radicals through the oxidation of hydroxide ions existing at the BiVO4 surface, thus the effectiveness of the photocatalytic process significantly increased. BiVO4 photocatalyst was stable and active under simulated solar irradiation over four consecutive cycles, which confirms its good photocatalytic properties.
PB  - Institut za multidisciplinarna istraživanja Kneza Višeslava 1, 11000 Belgrade, Serbia
C3  - The 6 th Conference of The Serbian Society for Ceramic Materials: 6CSCS-2022, Belgrade, Serbia
T1  - Visible-light photocatalytic degradation of mordant blue 9 by BiVO4 nanopowder
VL  - 55
UR  - https://hdl.handle.net/21.15107/rcub_rimsi_1751
ER  - 

@conference{
author = "Jovanović, Jelena and Jelić, Stefan and Ćirković, Jovana and Radojković, Aleksandar and Branković, Goran and Branković, Zorica",
year = "2022",
abstract = "The photocatalytic degradation of highly toxic azo dye Mordant Blue 9 (MB 9) was investigated using single-phase monoclinic BiVO4 nanopowder as a photocatalyst under the simulated solar irradiation. The photodegradation process as a function of different pH values of aqueous dye solution (pH = 1 – 13) and irradiation time was investigated, and the complete degradation mechanism was proposed. MB 9 was resistant to direct photolysis and the BiVO4 nanoparticles exhibited higher photocatalytic activity in a basic medium than in neutral and acid media. Photodegradation of the dye molecules occurred primarily due to a reaction with the photo-generated holes and OH– anions forming ∙OH radicals. The alkaline pH range favors the formation of more ∙OH radicals through the oxidation of hydroxide ions existing at the BiVO4 surface, thus the effectiveness of the photocatalytic process significantly increased. BiVO4 photocatalyst was stable and active under simulated solar irradiation over four consecutive cycles, which confirms its good photocatalytic properties.",
publisher = "Institut za multidisciplinarna istraživanja Kneza Višeslava 1, 11000 Belgrade, Serbia",
journal = "The 6 th Conference of The Serbian Society for Ceramic Materials: 6CSCS-2022, Belgrade, Serbia",
title = "Visible-light photocatalytic degradation of mordant blue 9 by BiVO4 nanopowder",
volume = "55",
url = "https://hdl.handle.net/21.15107/rcub_rimsi_1751"
}

Jovanović, J., Jelić, S., Ćirković, J., Radojković, A., Branković, G.,& Branković, Z.. (2022). Visible-light photocatalytic degradation of mordant blue 9 by BiVO4 nanopowder. in The 6 th Conference of The Serbian Society for Ceramic Materials: 6CSCS-2022, Belgrade, Serbia
Institut za multidisciplinarna istraživanja Kneza Višeslava 1, 11000 Belgrade, Serbia., 55.
https://hdl.handle.net/21.15107/rcub_rimsi_1751

Jovanović J, Jelić S, Ćirković J, Radojković A, Branković G, Branković Z. Visible-light photocatalytic degradation of mordant blue 9 by BiVO4 nanopowder. in The 6 th Conference of The Serbian Society for Ceramic Materials: 6CSCS-2022, Belgrade, Serbia. 2022;55.
https://hdl.handle.net/21.15107/rcub_rimsi_1751 .

Jovanović, Jelena, Jelić, Stefan, Ćirković, Jovana, Radojković, Aleksandar, Branković, Goran, Branković, Zorica, "Visible-light photocatalytic degradation of mordant blue 9 by BiVO4 nanopowder" in The 6 th Conference of The Serbian Society for Ceramic Materials: 6CSCS-2022, Belgrade, Serbia, 55 (2022),
https://hdl.handle.net/21.15107/rcub_rimsi_1751 .

TY  - JOUR
AU  - Janjic, Goran V.
AU  - Jelić, Stefan
AU  - Trisović, Nemanja
AU  - Popović, Dragan M.
AU  - Đorđević, Ivana S.
AU  - Milcic, Milos. K.
PY  - 2020
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/1357
AB  - Fluorination of compounds causes an increase in the proton-donating ability and a decrease in the proton-accepting capacity of groups in their vicinity. The formation of F center dot center dot center dot F interactions is followed by the shift of the electron density in the area of F center dot center dot center dot F contact, which creates a new region with a larger surface area, a higher negative potential, and, hence, a more pronounced accepting ability. The new region also has a greater ability to form multiple (simultaneous) interactions with species from the environment, thus compensating for the reduction of the accepting capacity of the groups in the vicinity. This phenomenon explains not only the abundance of F center dot center dot center dot F interactions in crystal structures, but also a large number of structures with F center dot center dot center dot O interactions. Only C-H center dot center dot center dot F interactions are more numerous than F center dot center dot center dot F interactions in crystal structures, which indicates a high affinity of fluorinated compounds for nonpolar groups.
PB  - Amer Chemical Soc, Washington
T2  - Crystal Growth & Design
T1  - New Theoretical Insight into Fluorination and Fluorine-Fluorine Interactions as a Driving Force in Crystal Structures
EP  - 2951
IS  - 5
SP  - 2943
VL  - 20
DO  - 10.1021/acs.cgd.9b01565
ER  - 

@article{
author = "Janjic, Goran V. and Jelić, Stefan and Trisović, Nemanja and Popović, Dragan M. and Đorđević, Ivana S. and Milcic, Milos. K.",
year = "2020",
abstract = "Fluorination of compounds causes an increase in the proton-donating ability and a decrease in the proton-accepting capacity of groups in their vicinity. The formation of F center dot center dot center dot F interactions is followed by the shift of the electron density in the area of F center dot center dot center dot F contact, which creates a new region with a larger surface area, a higher negative potential, and, hence, a more pronounced accepting ability. The new region also has a greater ability to form multiple (simultaneous) interactions with species from the environment, thus compensating for the reduction of the accepting capacity of the groups in the vicinity. This phenomenon explains not only the abundance of F center dot center dot center dot F interactions in crystal structures, but also a large number of structures with F center dot center dot center dot O interactions. Only C-H center dot center dot center dot F interactions are more numerous than F center dot center dot center dot F interactions in crystal structures, which indicates a high affinity of fluorinated compounds for nonpolar groups.",
publisher = "Amer Chemical Soc, Washington",
journal = "Crystal Growth & Design",
title = "New Theoretical Insight into Fluorination and Fluorine-Fluorine Interactions as a Driving Force in Crystal Structures",
pages = "2951-2943",
number = "5",
volume = "20",
doi = "10.1021/acs.cgd.9b01565"
}

Janjic, G. V., Jelić, S., Trisović, N., Popović, D. M., Đorđević, I. S.,& Milcic, Milos. K.. (2020). New Theoretical Insight into Fluorination and Fluorine-Fluorine Interactions as a Driving Force in Crystal Structures. in Crystal Growth & Design
Amer Chemical Soc, Washington., 20(5), 2943-2951.
https://doi.org/10.1021/acs.cgd.9b01565

Janjic GV, Jelić S, Trisović N, Popović DM, Đorđević IS, Milcic MK. New Theoretical Insight into Fluorination and Fluorine-Fluorine Interactions as a Driving Force in Crystal Structures. in Crystal Growth & Design. 2020;20(5):2943-2951.
doi:10.1021/acs.cgd.9b01565 .

Janjic, Goran V., Jelić, Stefan, Trisović, Nemanja, Popović, Dragan M., Đorđević, Ivana S., Milcic, Milos. K., "New Theoretical Insight into Fluorination and Fluorine-Fluorine Interactions as a Driving Force in Crystal Structures" in Crystal Growth & Design, 20, no. 5 (2020):2943-2951,
https://doi.org/10.1021/acs.cgd.9b01565 . .

TY  - CONF
AU  - Jelić, Stefan
AU  - Novaković, Nikola
AU  - Branković, Zorica
AU  - Branković, Goran
PY  - 2019
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/2309
AB  - A commonly used method for modifying a crystal is doping, where a portion of
lattice positions occupied by an element in a structure is taken up by another element
(dopant). It is therefore important to determine how doping a crystal influences its
stability. Zinc oxide is a semiconductor with wide spectrum of potential application
– LEDs, gas sensors, battery anodes, and even more when doped – changing its
magnetic, electrical or optical properties by doping opens possibility for other
applications like in spintronics.
In order to examine the influence of dopant on stability, we have decided to
observe magnesium-doped zinc oxide in a computational model. Using isovalent
dopant makes the study simpler, and Mg-doped ZnO has been extensively studied in
theory and experiment, which makes it a good basis to compare our findings to
previous studies. We assumed that periodic dopant placement would contribute to
lower energy of the system compared to a random dopant placement, thus we
decided to use a supercell model periodically replicated in 3D space. This approach
can indicate whether formation of superstructures can be expected in experiment
based on enthalpic contribution of the periodically placed dopant. Our model
supercell is made of eight unit cells (2×2×2) with one zinc (6.25 at.%) replaced with
magnesium. Using linearized augmented planewave (LAPW) method in
combination with quantum theory of atoms in molecules (QTAIM), our aim is to
determine energy contribution of a zinc atom in the pure zinc oxide structure and
that of magnesium replacing zinc in the doped supercell in order to show how
doping contributes to stability of the crystal structure. The goal of this combined
approach is to go beyond thermodynamics expressed in terms of simple energy
differences. Using unique and physically meaningful partition of unit cell space it is
possible to calculate various integral contributions (charge density, energy) of
dopant embedded at the particular atomic site. The precise electronic structure is
determined using methods that extend beyond DFT, like LDA+U Hubbard approach
and hybrid functionals for exact description of exchange term in the Hamiltonian of
the system.
PB  - Serbian Society for Ceramic Materials
T1  - Novel Approach to Dopant Treatment in Electronic Structure Calculations – a Case Study of Mg-Doped Zinc Oxide
UR  - https://hdl.handle.net/21.15107/rcub_rimsi_2309
ER  - 

@conference{
author = "Jelić, Stefan and Novaković, Nikola and Branković, Zorica and Branković, Goran",
year = "2019",
abstract = "A commonly used method for modifying a crystal is doping, where a portion of
lattice positions occupied by an element in a structure is taken up by another element
(dopant). It is therefore important to determine how doping a crystal influences its
stability. Zinc oxide is a semiconductor with wide spectrum of potential application
– LEDs, gas sensors, battery anodes, and even more when doped – changing its
magnetic, electrical or optical properties by doping opens possibility for other
applications like in spintronics.
In order to examine the influence of dopant on stability, we have decided to
observe magnesium-doped zinc oxide in a computational model. Using isovalent
dopant makes the study simpler, and Mg-doped ZnO has been extensively studied in
theory and experiment, which makes it a good basis to compare our findings to
previous studies. We assumed that periodic dopant placement would contribute to
lower energy of the system compared to a random dopant placement, thus we
decided to use a supercell model periodically replicated in 3D space. This approach
can indicate whether formation of superstructures can be expected in experiment
based on enthalpic contribution of the periodically placed dopant. Our model
supercell is made of eight unit cells (2×2×2) with one zinc (6.25 at.%) replaced with
magnesium. Using linearized augmented planewave (LAPW) method in
combination with quantum theory of atoms in molecules (QTAIM), our aim is to
determine energy contribution of a zinc atom in the pure zinc oxide structure and
that of magnesium replacing zinc in the doped supercell in order to show how
doping contributes to stability of the crystal structure. The goal of this combined
approach is to go beyond thermodynamics expressed in terms of simple energy
differences. Using unique and physically meaningful partition of unit cell space it is
possible to calculate various integral contributions (charge density, energy) of
dopant embedded at the particular atomic site. The precise electronic structure is
determined using methods that extend beyond DFT, like LDA+U Hubbard approach
and hybrid functionals for exact description of exchange term in the Hamiltonian of
the system.",
publisher = "Serbian Society for Ceramic Materials",
title = "Novel Approach to Dopant Treatment in Electronic Structure Calculations – a Case Study of Mg-Doped Zinc Oxide",
url = "https://hdl.handle.net/21.15107/rcub_rimsi_2309"
}

Jelić, S., Novaković, N., Branković, Z.,& Branković, G.. (2019). Novel Approach to Dopant Treatment in Electronic Structure Calculations – a Case Study of Mg-Doped Zinc Oxide. 
Serbian Society for Ceramic Materials..
https://hdl.handle.net/21.15107/rcub_rimsi_2309

Jelić S, Novaković N, Branković Z, Branković G. Novel Approach to Dopant Treatment in Electronic Structure Calculations – a Case Study of Mg-Doped Zinc Oxide. 2019;.
https://hdl.handle.net/21.15107/rcub_rimsi_2309 .

Jelić, Stefan, Novaković, Nikola, Branković, Zorica, Branković, Goran, "Novel Approach to Dopant Treatment in Electronic Structure Calculations – a Case Study of Mg-Doped Zinc Oxide" (2019),
https://hdl.handle.net/21.15107/rcub_rimsi_2309 .

TY  - JOUR
AU  - Trisović, Nemanja
AU  - Radovanović, Lidija
AU  - Janjic, Goran V.
AU  - Jelić, Stefan
AU  - Rogan, Jelena
PY  - 2019
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/1205
AB  - A series of five derivatives of the anticonvulsant drug phenytoin was synthesized, and their crystal structures were determined. The relationship between the molecular and crystal structure of the investigated compounds was rationalized in the context of contribution of intermolecular interactions and supramolecular structural motifs. The conformational preferences were analyzed by comparing the rotational freedom of the phenyl groups in the investigated compounds with 5,5-diphenylhydantoins from the Cambridge Structural Database. With the exception of compound 3 bearing the cyclopropyl group, the crystal packing of the investigated compounds contains centrosymmetric dimers linked by paired N-H center dot center dot center dot O hydrogen bonds, which further self-organize through pairs of C-H center dot center dot center dot O interactions and a parallel interaction of two phenyl rings at a large offset into chains running along the c-axis. The principal feature of the crystal structure of compound 3 is formation of the chains by N-H center dot center dot center dot O hydrogen bonds and C-H center dot center dot center dot O and C-H center dot center dot center dot pi interactions. The coordination of phenytoin enables more rotational freedom for the phenyl groups. An emphasis was placed on docking of the investigated compounds into the voltage-gated ion channel in the open and closed state. The obtained results indicate that hydrogen bonding and hydrophobic interactions are dominant in stabilizing energetically favored orientations of the investigated compounds bound to the protein.
PB  - Amer Chemical Soc, Washington
T2  - Crystal Growth & Design
T1  - Substituent Effects on the Patterns of Intermolecular Interactions of 3-Alkyl and 3-Cycloalkyl Derivatives of Phenytoin: A Crystallographic and Quantum-Chemical Study
EP  - 2174
IS  - 4
SP  - 2163
VL  - 19
DO  - 10.1021/acs.cgd.8b01776
ER  - 

@article{
author = "Trisović, Nemanja and Radovanović, Lidija and Janjic, Goran V. and Jelić, Stefan and Rogan, Jelena",
year = "2019",
abstract = "A series of five derivatives of the anticonvulsant drug phenytoin was synthesized, and their crystal structures were determined. The relationship between the molecular and crystal structure of the investigated compounds was rationalized in the context of contribution of intermolecular interactions and supramolecular structural motifs. The conformational preferences were analyzed by comparing the rotational freedom of the phenyl groups in the investigated compounds with 5,5-diphenylhydantoins from the Cambridge Structural Database. With the exception of compound 3 bearing the cyclopropyl group, the crystal packing of the investigated compounds contains centrosymmetric dimers linked by paired N-H center dot center dot center dot O hydrogen bonds, which further self-organize through pairs of C-H center dot center dot center dot O interactions and a parallel interaction of two phenyl rings at a large offset into chains running along the c-axis. The principal feature of the crystal structure of compound 3 is formation of the chains by N-H center dot center dot center dot O hydrogen bonds and C-H center dot center dot center dot O and C-H center dot center dot center dot pi interactions. The coordination of phenytoin enables more rotational freedom for the phenyl groups. An emphasis was placed on docking of the investigated compounds into the voltage-gated ion channel in the open and closed state. The obtained results indicate that hydrogen bonding and hydrophobic interactions are dominant in stabilizing energetically favored orientations of the investigated compounds bound to the protein.",
publisher = "Amer Chemical Soc, Washington",
journal = "Crystal Growth & Design",
title = "Substituent Effects on the Patterns of Intermolecular Interactions of 3-Alkyl and 3-Cycloalkyl Derivatives of Phenytoin: A Crystallographic and Quantum-Chemical Study",
pages = "2174-2163",
number = "4",
volume = "19",
doi = "10.1021/acs.cgd.8b01776"
}

Trisović, N., Radovanović, L., Janjic, G. V., Jelić, S.,& Rogan, J.. (2019). Substituent Effects on the Patterns of Intermolecular Interactions of 3-Alkyl and 3-Cycloalkyl Derivatives of Phenytoin: A Crystallographic and Quantum-Chemical Study. in Crystal Growth & Design
Amer Chemical Soc, Washington., 19(4), 2163-2174.
https://doi.org/10.1021/acs.cgd.8b01776

Trisović N, Radovanović L, Janjic GV, Jelić S, Rogan J. Substituent Effects on the Patterns of Intermolecular Interactions of 3-Alkyl and 3-Cycloalkyl Derivatives of Phenytoin: A Crystallographic and Quantum-Chemical Study. in Crystal Growth & Design. 2019;19(4):2163-2174.
doi:10.1021/acs.cgd.8b01776 .

Trisović, Nemanja, Radovanović, Lidija, Janjic, Goran V., Jelić, Stefan, Rogan, Jelena, "Substituent Effects on the Patterns of Intermolecular Interactions of 3-Alkyl and 3-Cycloalkyl Derivatives of Phenytoin: A Crystallographic and Quantum-Chemical Study" in Crystal Growth & Design, 19, no. 4 (2019):2163-2174,
https://doi.org/10.1021/acs.cgd.8b01776 . .