Molecular structure of bis(dipyrrolylmethanates) of d-metals according to the quantum chemical calculations by the PM6 method
Тип публикации: Journal Article
Дата публикации: 2014-05-01
scimago Q4
wos Q4
БС3
SJR: 0.211
CiteScore: 1.9
Impact factor: 1.4
ISSN: 00224766, 15738779
Materials Chemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Краткое описание
Quantum chemical calculations of the molecular structure of bis(dipyrrolylmethanates) of cobalt(II), nickel(II), copper(II), zinc(II), cadmium(II), and mercury(II) of the composition [M2L2] are performed using the PM6 method within the Gaussian 09W program package. The lengths of M-N coordination bonds, the values of dihedral angles formed by N-M-N bonds, the distances l M⋯M between the M⋯M atoms are optimized. It is noted that the regularities obtained from the analysis of the results of quantum chemical calculations of the molecular structure of [M2L2] helicates reliably reflect the main trends of changes in their physicochemical properties depending on the nature of a complexing agent and the features of the ligand structure.
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Ksenofontov A. A. et al. Molecular structure of bis(dipyrrolylmethanates) of d-metals according to the quantum chemical calculations by the PM6 method // Journal of Structural Chemistry. 2014. Vol. 55. No. 3. pp. 418-423.
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Ksenofontov A. A., Guseva G. B., Antina E. V., Vyugin A. I. Molecular structure of bis(dipyrrolylmethanates) of d-metals according to the quantum chemical calculations by the PM6 method // Journal of Structural Chemistry. 2014. Vol. 55. No. 3. pp. 418-423.
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TY - JOUR
DO - 10.1134/S0022476614030044
UR - https://doi.org/10.1134/S0022476614030044
TI - Molecular structure of bis(dipyrrolylmethanates) of d-metals according to the quantum chemical calculations by the PM6 method
T2 - Journal of Structural Chemistry
AU - Ksenofontov, A A
AU - Guseva, G B
AU - Antina, E V
AU - Vyugin, A I
PY - 2014
DA - 2014/05/01
PB - Pleiades Publishing
SP - 418-423
IS - 3
VL - 55
SN - 0022-4766
SN - 1573-8779
ER -
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@article{2014_Ksenofontov,
author = {A A Ksenofontov and G B Guseva and E V Antina and A I Vyugin},
title = {Molecular structure of bis(dipyrrolylmethanates) of d-metals according to the quantum chemical calculations by the PM6 method},
journal = {Journal of Structural Chemistry},
year = {2014},
volume = {55},
publisher = {Pleiades Publishing},
month = {may},
url = {https://doi.org/10.1134/S0022476614030044},
number = {3},
pages = {418--423},
doi = {10.1134/S0022476614030044}
}
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Ksenofontov, A. A., et al. “Molecular structure of bis(dipyrrolylmethanates) of d-metals according to the quantum chemical calculations by the PM6 method.” Journal of Structural Chemistry, vol. 55, no. 3, May. 2014, pp. 418-423. https://doi.org/10.1134/S0022476614030044.