TY  - JOUR
AU  - Vitnik, Željko
AU  - Fabian, Walter M F
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1746
AB  - The conformational properties (C-4(1), C-1(4), and skew ring structures, side chain torsion) of methyl 2,4-(1) and 3,4-O-diacetyl (2) as well as 2,4-(3) and 3,4-O-dibenzoyl (4)-SS-D-xylopyranoside are calculated by dispersion-corrected density functional theory (B3LYP-D3) and LPNO-CEPA/1-def2-TZVPP. Derivatives with acyl groups in positions 2 and 4 (1 and 3) prefer the 1C4 chair conformation of the pyranose chair; 3,4-di-O-acyl compounds 2 and 4 show nearly equal or even dominating amounts of the C-4(1) chair. Intramolecular hydrogen bonding of the type O3-H center dot center dot O1 (1 and 3) and O2-H center dot center dot center dot O4 are characteristic for the lowest energy conformations of 1C4 chairs. With increasing solvent polarity a shift towards 4C1 chair structures is calculated. B3LYP-D3 conformer populations show fairly good agreement with CEPA/1 results (R-2 = 0.992).
PB  - Elsevier
T2  - Computational and Theoretical Chemistry
T1  - Ring- and side-group conformational properties of di-O-acylated xylopyranosides: A computational study
VL  - 1051
SP  - 104
EP  - 109
DO  - 10.1016/j.comptc.2014.11.004
ER  - 

@article{
author = "Vitnik, Željko and Fabian, Walter M F",
year = "2015",
abstract = "The conformational properties (C-4(1), C-1(4), and skew ring structures, side chain torsion) of methyl 2,4-(1) and 3,4-O-diacetyl (2) as well as 2,4-(3) and 3,4-O-dibenzoyl (4)-SS-D-xylopyranoside are calculated by dispersion-corrected density functional theory (B3LYP-D3) and LPNO-CEPA/1-def2-TZVPP. Derivatives with acyl groups in positions 2 and 4 (1 and 3) prefer the 1C4 chair conformation of the pyranose chair; 3,4-di-O-acyl compounds 2 and 4 show nearly equal or even dominating amounts of the C-4(1) chair. Intramolecular hydrogen bonding of the type O3-H center dot center dot O1 (1 and 3) and O2-H center dot center dot center dot O4 are characteristic for the lowest energy conformations of 1C4 chairs. With increasing solvent polarity a shift towards 4C1 chair structures is calculated. B3LYP-D3 conformer populations show fairly good agreement with CEPA/1 results (R-2 = 0.992).",
publisher = "Elsevier",
journal = "Computational and Theoretical Chemistry",
title = "Ring- and side-group conformational properties of di-O-acylated xylopyranosides: A computational study",
volume = "1051",
pages = "104-109",
doi = "10.1016/j.comptc.2014.11.004"
}

Vitnik, Ž.,& Fabian, W. M. F.. (2015). Ring- and side-group conformational properties of di-O-acylated xylopyranosides: A computational study. in Computational and Theoretical Chemistry
Elsevier., 1051, 104-109.
https://doi.org/10.1016/j.comptc.2014.11.004

Vitnik Ž, Fabian WMF. Ring- and side-group conformational properties of di-O-acylated xylopyranosides: A computational study. in Computational and Theoretical Chemistry. 2015;1051:104-109.
doi:10.1016/j.comptc.2014.11.004 .

Vitnik, Željko, Fabian, Walter M F, "Ring- and side-group conformational properties of di-O-acylated xylopyranosides: A computational study" in Computational and Theoretical Chemistry, 1051 (2015):104-109,
https://doi.org/10.1016/j.comptc.2014.11.004 . .

TY  - JOUR
AU  - Arsovski, Violeta M
AU  - Božić, Bojan
AU  - Mirkovic, Jelena M
AU  - Vitnik, Vesna
AU  - Vitnik, Željko
AU  - Fabian, Walter M F
AU  - Petrović, Slobodan D.
AU  - Mijin, Dušan
PY  - 2014
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1545
AB  - The UV absorption spectra of ten N,N'-bisarylmalonamides have been recorded in the range 200-400 nm in a set of selected solvents. The solute-solvent interactions have been analyzed on the basis of the linear solvation energy relationship (LSER) concept proposed by Kamlet and Taft. The effects of substituents on the absorption spectra have been interpreted by correlating absorption frequencies with Hammett substituent constants. Furthermore, the experimental findings have been interpreted using the DFT CAM-B3LYP/6-311+G(d,p) method. Electronic energies have been calculated using the same method in combination with the implicit solvation model (conductor-like polarizable continuum model, CPCM) as well as with the explicit addition of two molecules of solvent.
PB  - Springer, New York
T2  - Journal of Molecular Modeling
T1  - Spectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effects
VL  - 20
IS  - 8
DO  - 10.1007/s00894-014-2384-4
ER  - 

@article{
author = "Arsovski, Violeta M and Božić, Bojan and Mirkovic, Jelena M and Vitnik, Vesna and Vitnik, Željko and Fabian, Walter M F and Petrović, Slobodan D. and Mijin, Dušan",
year = "2014",
abstract = "The UV absorption spectra of ten N,N'-bisarylmalonamides have been recorded in the range 200-400 nm in a set of selected solvents. The solute-solvent interactions have been analyzed on the basis of the linear solvation energy relationship (LSER) concept proposed by Kamlet and Taft. The effects of substituents on the absorption spectra have been interpreted by correlating absorption frequencies with Hammett substituent constants. Furthermore, the experimental findings have been interpreted using the DFT CAM-B3LYP/6-311+G(d,p) method. Electronic energies have been calculated using the same method in combination with the implicit solvation model (conductor-like polarizable continuum model, CPCM) as well as with the explicit addition of two molecules of solvent.",
publisher = "Springer, New York",
journal = "Journal of Molecular Modeling",
title = "Spectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effects",
volume = "20",
number = "8",
doi = "10.1007/s00894-014-2384-4"
}

Arsovski, V. M., Božić, B., Mirkovic, J. M., Vitnik, V., Vitnik, Ž., Fabian, W. M. F., Petrović, S. D.,& Mijin, D.. (2014). Spectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effects. in Journal of Molecular Modeling
Springer, New York., 20(8).
https://doi.org/10.1007/s00894-014-2384-4

Arsovski VM, Božić B, Mirkovic JM, Vitnik V, Vitnik Ž, Fabian WMF, Petrović SD, Mijin D. Spectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effects. in Journal of Molecular Modeling. 2014;20(8).
doi:10.1007/s00894-014-2384-4 .

Arsovski, Violeta M, Božić, Bojan, Mirkovic, Jelena M, Vitnik, Vesna, Vitnik, Željko, Fabian, Walter M F, Petrović, Slobodan D., Mijin, Dušan, "Spectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effects" in Journal of Molecular Modeling, 20, no. 8 (2014),
https://doi.org/10.1007/s00894-014-2384-4 . .