Theoretical studies of group 10 metal gallylene complexes [TM(CO)3(GaX)]

被引：16

作者：

Paularokiadoss, Francisxavier ^{[1
,2
]}

Sandosh, Thiruthuvadevaraj Antony ^{[1
]}

Sekar, Alagan ^{[2
]}

Jeyakumar, Thayalaraj Christopher ^{[3
]}

机构：

[1] St Josephs Coll Arts & Sci Autonomous, PG & Res Dept Chem, Cuddalore, India

[2] Bharathidhasan Univ, Nehru Mem Coll Autonomous, PG & Res Dept Chem, Tiruchirappalli, India

[3] Amer Coll Autonomous, PG & Res Dept Chem, Madurai, Tamil Nadu, India

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2021年 / 1197卷

关键词：

Gallium monohalides; Carbonyl; FMO; EDA; DFT; GROUP-III METALS; LIGANDS ER E; M-GA BONDS; TRANSITION-METAL; STRUCTURAL-CHARACTERIZATION; COORDINATION CHEMISTRY; DIHALOGALLYL COMPLEXES; BORYLENE COMPLEXES; PLATINUM-COMPLEX; ENERGY ANALYSIS;

D O I：

10.1016/j.comptc.2020.113139

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Reaction and electronic structural analysis of transition metal carbonyls [TM(CO)3] and corresponding gallylene complexes [(CO)3TM(GaX)] were investigated theoretically at the DFT/B3LYP/6-31G*/LANL2DZ level of theory. From the NBO analysis, the orbital interactions of metal to gallium, and the partial atomic charges were analysed. From the EDA analysis, various parameters like ?EPauli, ?Eorb and ?Eelstat were calculated for the transition metal to GaX bonds. And we have predicted the increasing order of TM, Pd < Ni < Pt. We have studied the formation of complexes [(CO)3TM(GaX)] via five-member coordinated transition state and we have found that the complexes are feasible.

引用

页数：13

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