Coordination Chemistry and QTAIM Analysis of Homoleptic Dithiocarbamate Complexes, M(S2CNiPr2)4 (M = Ti, Zr, Hf, Th, U, Np)

被引：28

作者：

Behrle, Andrew C. ^{[1
]}

Myers, Alexander J. ^{[1
]}

Kerridge, Andrew ^{[2
]}

Walensky, Justin R. ^{[1
]}

机构：

[1] Univ Missouri, Dept Chem, Columbia, MO 65211 USA

[2] Univ Lancaster, Dept Chem, Lancaster LA1 4YB, England

来源：

INORGANIC CHEMISTRY | 2018年 / 57卷 / 17期

基金：

英国工程与自然科学研究理事会;

关键词：

RAY-ABSORPTION SPECTROSCOPY; BASIS-SETS; TRANSITION-METALS; CRYSTAL-STRUCTURE; COVALENCY; THORIUM(IV); BONDS; PSEUDOPOTENTIALS; ACTINOCENES; LANTHANIDE;

D O I：

10.1021/acs.inorgchem.8b00077

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

In a systematic approach to comparing the molecular structure and bonding in homoleptic transition-metal and actinide complexes, a series of dithiocarbamates, M((S2CNPr2)-Pr-i)(4) (M = Ti, Zr, Hf, Th, U, Np), have been synthesized. These complexes have been characterized through spectroscopic and X-ray crystallographic analysis, and their bonding has been examined using density functional theory calculations. Computational results indicate that the covalent character associated with the M-S bonds shows the trend of Hf < Zr < Th < Ti < U approximate to Np.

引用

页码：10518 / 10524

页数：7

共 52 条

[1] Toward reliable density functional methods without adjustable parameters: The PBE0 model [J].