Tug of war between AO-hybridization and aromaticity in dictating structures of Li-doped alkali clusters

被引：12

作者：

Alexandrova, Anastassia N. ^{[1
]}

机构：

[1] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 533卷

关键词：

QUADRATIC CONFIGURATION-INTERACTION; AB-INITIO; GENETIC-ALGORITHM; PHOTOELECTRON-SPECTROSCOPY; LITHIUM DIMER; MP2; ENERGY; METAL; SINGLES; CARBON; ANION;

D O I：

10.1016/j.cplett.2012.02.075

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：

Hybridization of atomic orbitals is a widely appreciated phenomenon in organic chemistry. Here, we demonstrate that hybridization also can dramatically impact the shapes of small all-alkali metal clusters, and oppose sigma-aromaticity in defining cluster shapes. The valence-iso-electronic LiNa4- and LiK4- clusters adopt different global minimum structures: LiNa4- is a planar C-2v ((1)A(1)) species distorted from the perfect pentagon, and LiK4- is a planar square D-4h ((1)A(1g)) species with Li being in the centre. This effect is rooted in the different degrees of the 2s-2p hybridization in Li in response to binding to Na versus K. (C) 2012 Elsevier B. V. All rights reserved.

引用

页码：1 / 5

页数：5