Home / Publications / Theoretical modeling of the molecular and crystal structures and a square-planar to tetrahedral conformational rearrangement of trans-planar bis(N-methylsalicylaldiminato)nickel(II)

Theoretical modeling of the molecular and crystal structures and a square-planar to tetrahedral conformational rearrangement of trans-planar bis(N-methylsalicylaldiminato)nickel(II)

Andrey Georgievich Starikov 1
Andrey Georgievich Starikov
, 
Ruslan Mikhailovich Minyaev 2
Ruslan Mikhailovich Minyaev
, 
Vladimir Isaakovich Minkin 1, 2
Vladimir Isaakovich Minkin
10.1016/j.mencom.2009.03.003
Published 2009-03-10
Communication , Volume 19, Issue 2, 64-66
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Starikov A. G., Minyaev R. M., Minkin V. I. Theoretical modeling of the molecular and crystal structures and a square-planar to tetrahedral conformational rearrangement of trans-planar bis(N-methylsalicylaldiminato)nickel(II) // Mendeleev Communications. 2009. Vol. 19. No. 2. pp. 64-66.
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Starikov A. G., Minyaev R. M., Minkin V. I. Theoretical modeling of the molecular and crystal structures and a square-planar to tetrahedral conformational rearrangement of trans-planar bis(N-methylsalicylaldiminato)nickel(II) // Mendeleev Communications. 2009. Vol. 19. No. 2. pp. 64-66.
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TY - JOUR
DO - 10.1016/j.mencom.2009.03.003
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2009.03.003
TI - Theoretical modeling of the molecular and crystal structures and a square-planar to tetrahedral conformational rearrangement of trans-planar bis(N-methylsalicylaldiminato)nickel(II)
T2 - Mendeleev Communications
AU - Starikov, Andrey Georgievich
AU - Minyaev, Ruslan Mikhailovich
AU - Minkin, Vladimir Isaakovich
PY - 2009
DA - 2009/03/10
PB - Mendeleev Communications
SP - 64-66
IS - 2
VL - 19
ER -
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@article{2009_Starikov,
author = {Andrey Georgievich Starikov and Ruslan Mikhailovich Minyaev and Vladimir Isaakovich Minkin},
title = {Theoretical modeling of the molecular and crystal structures and a square-planar to tetrahedral conformational rearrangement of trans-planar bis(N-methylsalicylaldiminato)nickel(II)},
journal = {Mendeleev Communications},
year = {2009},
volume = {19},
publisher = {Mendeleev Communications},
month = {Mar},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2009.03.003},
number = {2},
pages = {64--66},
doi = {10.1016/j.mencom.2009.03.003}
}
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Starikov, Andrey Georgievich, et al. “Theoretical modeling of the molecular and crystal structures and a square-planar to tetrahedral conformational rearrangement of trans-planar bis(N-methylsalicylaldiminato)nickel(II).” Mendeleev Communications, vol. 19, no. 2, Mar. 2009, pp. 64-66. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2009.03.003.

Keywords

DFT calculations
step-like distortion
transition metal complexes

Abstract

The DFT B3LYP/6-311++g(d,p)/6-31g(d,p) calculations performed on bis(N-methylsalicylaldiminato)nickel(II), its isomers and clusters containing up to ten molecules of the complex have shown that the metal chelate rings are intrinsically planar and their step-like distortion observed in the solid state is caused by the factors relevant to the crystal packing conditions.

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