Modeling of the spatial and electronic structure and the dipole moment of titanocene dicarboranyl

被引：5

作者：

Loukova, G., V ^{[1
]}

Milov, A. A. ^{[2
]}

Vasiliev, V. P. ^{[1
]}

Minkin, V., I ^{[2
,3
]}

机构：

[1] Russian Acad Sci, Inst Problems Chem Phys, 1 Prosp Akad, Chernogolovka 142432, Moscow Region, Russia

[2] Russian Acad Sci, Southern Sci Ctr, 41 Prosp Chekhova, Rostov Na Donu 344006, Russia

[3] Southern Fed Univ, 105-42 Ul Bolshaya Sadovaya, Rostov Na Donu 344006, Russia

来源：

RUSSIAN CHEMICAL BULLETIN | 2020年 / 69卷 / 02期

基金：

俄罗斯基础研究基金会;

关键词：

organometallic pi-complexes; compounds of the titanium subgroup; carboranyls; density functional theory; structure; dipole moments; DENSITY-FUNCTIONAL THEORY; METAL-COMPLEXES; O-CARBORANE; STATES; CHEMISTRY; GEOMETRY;

D O I：

10.1007/s11172-020-2749-z

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The performance of modern density functional theory methods in predicting the geometry of a structurally complex titanocene bearing carboranyl sigma-ligands is assessed. For comparison, ab initio Hartree-Fock calculations were carried out. The majority of the computational methods considered were shown to reproduce the experimentally obtained crystal structure of the compound with good accuracy. The electric dipole moment of the metal complex in the ground electronic state, as well as the composition and energies of its frontier molecular orbitals were evaluated.

引用

页码：218 / 228

页数：11

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