Journal of Structural Chemistry, volume 57, issue 1, pages 25-32
A quantum chemical study of the molecular structure of zinc(II) and boron(II) complexes with monoiodo and dibromo substituted dipyrrines
Publication type: Journal Article
Publication date: 2016-01-01
Journal:
Journal of Structural Chemistry
Quartile SCImago
Q4
Quartile WOS
Q4
Impact factor: 0.8
ISSN: 00224766, 15738779
Materials Chemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Abstract
The geometric parameters of the molecular structures of 4-monoiododipyrrine, 4,4′- and 5,5′-dibromodipyrrine complexes with zinc(II) and boron(III) of the composition [ZnL2] and [BF2L] respectively are determined at the M06 and B3LYP levels of density functional theory with the Def2-SVP basis set. The lengths of Zn–N, B–N, and B–F coordination bonds, N–X–N, F–B–F, C–C–C bond angles, the dihedral angles between the planes of pyrrole rings in the dipyrrine ligand, dipyrrine planes in [ZnL2], dipyrrine core and the plane passing through the atoms of the BF2 group are optimized. The effect of structural factors on the geometric parameters and the widths of the HOMO–LUMO energy gap in halogen substituted dipyrrinates is analyzed.
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Guseva G. B. et al. A quantum chemical study of the molecular structure of zinc(II) and boron(II) complexes with monoiodo and dibromo substituted dipyrrines // Journal of Structural Chemistry. 2016. Vol. 57. No. 1. pp. 25-32.
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Guseva G. B., Antina E. V., Ksenofontov A. A., Nuraneeva E. N. A quantum chemical study of the molecular structure of zinc(II) and boron(II) complexes with monoiodo and dibromo substituted dipyrrines // Journal of Structural Chemistry. 2016. Vol. 57. No. 1. pp. 25-32.
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TY - JOUR
DO - 10.1134/S0022476616010042
UR - https://doi.org/10.1134%2FS0022476616010042
TI - A quantum chemical study of the molecular structure of zinc(II) and boron(II) complexes with monoiodo and dibromo substituted dipyrrines
T2 - Journal of Structural Chemistry
AU - Ksenofontov, A A
AU - Guseva, G B
AU - Antina, E V
AU - Nuraneeva, E N
PY - 2016
DA - 2016/01/01 00:00:00
PB - Pleiades Publishing
SP - 25-32
IS - 1
VL - 57
SN - 0022-4766
SN - 1573-8779
ER -
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@article{2016_Guseva,
author = {A A Ksenofontov and G B Guseva and E V Antina and E N Nuraneeva},
title = {A quantum chemical study of the molecular structure of zinc(II) and boron(II) complexes with monoiodo and dibromo substituted dipyrrines},
journal = {Journal of Structural Chemistry},
year = {2016},
volume = {57},
publisher = {Pleiades Publishing},
month = {jan},
url = {https://doi.org/10.1134%2FS0022476616010042},
number = {1},
pages = {25--32},
doi = {10.1134/S0022476616010042}
}
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MLA
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Guseva, G. B., et al. “A quantum chemical study of the molecular structure of zinc(II) and boron(II) complexes with monoiodo and dibromo substituted dipyrrines.” Journal of Structural Chemistry, vol. 57, no. 1, Jan. 2016, pp. 25-32. https://doi.org/10.1134%2FS0022476616010042.