Experimental and computational evidence of octa- and nona-coordinated planar iron-doped boron clusters: Fe©B8- and Fe©B9-

被引：90

作者：

Romanescu, Constantin ^{[1
]}

Galeev, Timur R. ^{[2
]}

Sergeeva, Alina P. ^{[2
]}

Li, Wei-Li ^{[1
]}

Wang, Lai-Sheng ^{[1
]}

Boldyrev, Alexander I. ^{[2
]}

机构：

[1] Brown Univ, Dept Chem, Providence, RI 02912 USA

[2] Utah State Univ, Dept Chem & Biochem, Logan, UT 84322 USA

来源：

JOURNAL OF ORGANOMETALLIC CHEMISTRY | 2012年 / 721卷

基金：

美国国家科学基金会;

关键词：

Borometallic compounds; Molecular wheels; Aromaticity; Photoelectron spectroscopy; Ab initio calculations; TRANSITION-METAL CLUSTERS; MOLECULAR-ORBITAL METHODS; GAUSSIAN-BASIS SETS; VALENCE BASIS-SETS; PHOTOELECTRON-SPECTROSCOPY; AB-INITIO; ELECTRONIC-STRUCTURE; HYPOELECTRONIC RHENABORANES; HEXACOORDINATE CARBON; 2ND-ROW ELEMENTS;

D O I：

10.1016/j.jorganchem.2012.07.050

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

We report the observation of two Fe-doped boron clusters with wheel-type structures, containing an octa-coordinate (C-8v-Fe (c) B-8(-)) and a nona-coordinate (D-9h-Fe (c) B-9(-)) Fe atom. The clusters were produced in a laser vaporization supersonic molecular beam and characterized by combined photoelectron spectroscopy and ab initio studies. Chemical bonding analyses revealed that in the ground state both clusters are doubly (sigma + pi) aromatic and that the iron atom interacts with the peripheral boron ring exclusively through delocalized bonds. These findings provide further support to the design principle for metal-doped boron clusters with highly symmetric molecular wheel-type structures. (C) 2012 Elsevier B. V. All rights reserved.

引用

页码：148 / 154

页数：7

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