Density functional theory calculations of iodine cluster anions: Structures, chemical bonding nature, and vibrational spectra

被引：21

作者：

Otsuka, Miho ^{[1
]}

Mori, Hirotoshi ^{[2
]}

Kikuchi, Hitomi ^{[1
]}

Takano, Keiko ^{[1
]}

机构：

[1] Ochanomizu Univ, Grad Sch Humanities & Sci, Dept Chem & Biochem, Bunkyo Ku, Tokyo 1128610, Japan

[2] Ochanomizu Univ, Div Adv Sci, Bunkyo Ku, Tokyo 1128610, Japan

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2011年 / 973卷 / 1-3期

关键词：

Polyiodide anion cluster; Density functional theory (DFT); Structure; Natural bond orbital (NBO); 3c-4e Bonds; Raman spectra; CRYSTAL STRUCTURE; ELECTRON; MODEL; IONS;

D O I：

10.1016/j.comptc.2011.07.002

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：

Structures, chemical bonding nature, and vibrational properties of polyiodide anion species (I-n(-); n = 3, 5, 7) are investigated by means of density functional theory calculations (B3PW91/MCPtzp+). All polyiodide anion species are predicted to have single or branched chain structures. Natural bond orbital (NBO) analyses of I-n(-) (n = 5, 7) isomers clearly show that the polyiodide species consists of I-2 and linear I-3(-) units. A comparison of theoretically predicted Raman spectra with experimental reports revealed the existence of I-n(-) (n = 5, 7) isomers with three-center four-electron (3c-4e) bonds. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：69 / 75

页数：7

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