Lewis Acid Stabilized Diatomic Molecules of Group 14: A Computational Study on [(CO)4Fe]2E2 (E = C, Si, Ge, Sn, Pb)

被引：0

作者：

Kumar, Sandeep ^{[1
]}

Parameswaran, Pattiyil ^{[2
]}

Jana, Anukul ^{[3
]}

Jemmis, Eluvathingal D. ^{[1
]}

机构：

[1] Indian Inst Sci, Inorgan & Phys Chem Dept, Bangalore 560012, India

[2] Natl Inst Technol Calicut, Dept Chem, Kozhikode 673601, Kerala, India

[3] Tata Inst Fundamental Res Hyderabad, Hyderabad 500107, Telangana, India

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2023年 / 127卷 / 45期

关键词：

N-HETEROCYCLIC CARBENE; METAL-COMPLEXES (PME3)(2)CL2M(E); BOND ORBITAL ANALYSIS; COORDINATION SPHERE; ATOMS E; GERMANIUM; LIGANDS; STATE; SILICON(II); SINGLET;

D O I：

10.1021/acs.jpca.3c04376

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：

A Lewis base and acid combination has been effectively employed to stabilize and isolate the low-valent group 14 compounds. We report DFT studies on stabilizing low-valent group 14 diatomics as adducts of Lewis acids employing transition metal carbonyl fragment iron tetracarbonyl [Fe(CO)(4)] as Lewis acid. Computational studies on [(CO)(4)Fe](2)E-2, E = C, Si, Ge, Sn, and Pb, predict five plausible isomers on its potential energy surface: linear (E2_L), bent (E2_B), three-membered (E2_T), dibridged (E2_D), and four-membered (E2_F). For the carbon analogue, the lowest energy configuration is linear and has a typical cumulenic structure, while silicon and germanium analogues favor three-membered cyclic isomers. Four-membered cyclic isomers are the most stable for tin and lead analogues.

引用

页码：9442 / 9450

页数：9

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