Molecular structure of bis(dipyrrolylmethanates) of d-metals according to the quantum chemical calculations by the PM6 method
Publication type: Journal Article
Publication date: 2014-05-01
scimago Q4
wos Q4
SJR: 0.211
CiteScore: 1.9
Impact factor: 1.4
ISSN: 00224766, 15738779
Materials Chemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Abstract
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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BibTex (up to 50 authors)
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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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MLA
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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.