Crystal structure, magnetic property and DFT analysis for a bis(tetracyanoquinodimethane)zinc(II) complex

You Cun Chen, Hong Bo Zhou, Guang Xiang Liu, Xiao Ming Ren, You Song

科研成果: 期刊稿件文章同行评审

3 引用 (Scopus)

摘要

A bis(tetracyanoquinodimethane)zinc(II) complex (1) was structurally characterized, in which the Zn2+ ion occupies at an inversion centre and is bonded to two tetracyanoquinodimethane radical anions (TCNQ-), two H2O and two DMF molecules to form almost perfectly octahedral coordination geometry. The strong H-bonding interactions are observed between H2O molecules as well as between H2O molecule and TCNQ- radical anion of the neighboring complex molecules, additionally, there exist π⋯π stack interactions between TCNQ- radical anions. The intermolecular H-bonding and π⋯π stack interactions lead to a supramolecular network sheet forming on the crystallographic ac-plane, and the neighboring supramolecular network sheets further extend into three-dimensional supramolecular structure via weak van der Waals forces. Symmetry-broken approach in the theoretical formwork of DFT for magnetic exchange constants analysis disclosed that the ground state of 1 is singlet state, the excited triplet state is much closed to the nonmagnetic ground state with a small energy gap of 1.25 × 10-5 eV, and there exist AFM interaction in the TCNQ π-stacks, and these predictions are in agreement with magnetic susceptibility measurements.

源语言英语
页(从-至)1888-1892
页数5
期刊Polyhedron
28
9-10
DOI
出版状态已出版 - 22 6月 2009

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