Nucleus-Independent Chemical Shifts and Aromaticity in Hexanuclear Cluster Complexes [Mo6X8]n- (X = S, Se, and Te; n = 0 and 4) of Chevrel Phases

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• 作者：Svetlana G. Kozlova ; Maxim R. Ryzhikov ; Svyatoslav P. Gabuda ; Vladimir E. Fedorov
• 刊名：The Journal of Physical Chemistry A
• 出版年：2012
• 出版时间：November 29, 2012
• 年：2012
• 卷：116
• 期：47
• 页码：11776-11780
• 全文大小：295K
• 年卷期：v.116,no.47(November 29, 2012)
• ISSN：1520-5215

文摘

Molecular diamagnetism and multicentered X鈥揗o鈥揗o and Mo鈥揗o鈥揗o interactions in hexanuclear cluster complexes [Mo₆X₈]^n- (X = S, Se, and Te; n = 0 and 4) are studied using calculations of nuclear independent chemical shifts (NICS) and the methods 鈥渁toms in molecules鈥?and electron localization function. It is shown that [Mo₆X₈]^4- complexes are characterized by large negative NICSs related to the aromaticity of Mo鈥揗o bondings and to diatropic currents in Mo₆ metallic core of the cuboctahedral clusters. The calculated currents can participate in the mechanism of nucleation of the vortex lattice of macroscopic Abrikosov鈥檚 electronic whirls responsible for the magnetic high-铿乪ld stability of the superconducting currents in type II superconductors.