Solvent and substitution effects on the structure and properties of a half-sandwich complex of vanadium with a terminal borylene ligand: Theoretical study

被引：47

作者：

Ghiasi, Reza ^{[1
]}

Pasdar, Hoda ^{[2
]}

Fereidoni, Shadi ^{[1
]}

机构：

[1] Islamic Azad Univ, East Tehran Branch, Fac Chem, Dept Chem, Tehran, Iran

[2] Islamic Azad Univ, North Tehran Branch, Fac Chem, Tehran, Iran

来源：

RUSSIAN JOURNAL OF INORGANIC CHEMISTRY | 2016年 / 61卷 / 03期

关键词：

borylene complexes; terminal borylene vanadium complex; density of states (DOS); substituent effect; solvent effect; GAUSSIAN-BASIS SETS; MOLECULAR CALCULATIONS; WAVE-FUNCTIONS; METAL; ATOMS; HYDROLYSIS; CHEMISTRY; MECHANISM; DFT; HYDROBORATIONS;

D O I：

10.1134/S0036023616030104

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The structures and properties of a terminal borylene vanadium complexes CpV(CO)(3)(BNH2) were explored using theoretical methods. The density of states (DOS) was beneficially used to analyze the main features of electronic structure. The influence of solvent on the structural parameters, frontier orbital energies and wavelength absorption maxima (lambda(max)) of this structure was studied. These calculations were performed in different solvents, i.e. cyclohexane, dichloromethane, tetrahydrofuran, chlorobenzene, and chloroform, utilizing the self-consistent reaction field (SCRF) theory. Also, substituent effect in CpV(CO)(3)(BNR2) complexes on the structure and properties was investigated.

引用

页码：327 / 333

页数：7

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