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

被引：19
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
收藏
页码：69 / 75
页数：7
相关论文
共 39 条
  • [1] [Anonymous], 1979, Molecular Spectra and Molecular Siructure: IV. Constants of Diatomic Molecules
  • [2] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR
    BECKE, AD
    [J]. PHYSICAL REVIEW A, 1988, 38 (06): : 3098 - 3100
  • [3] REFINEMENT OF THE CRYSTAL STRUCTURE OF N(CH3)4I5
    BROEKEMA, J
    HAVINGA, EE
    WIEBENGA, EH
    [J]. ACTA CRYSTALLOGRAPHICA, 1957, 10 (09): : 596 - 596
  • [4] Coulson C., 1959, Hydrogen bonding, P339, DOI DOI 10.1016/B978-0-08-009140-2.50041-5
  • [5] GEOMETRIC AND ELECTRONIC-STRUCTURES OF I3 AND I5 FROM EFFECTIVE-POTENTIAL CALCULATIONS
    DATTA, SN
    EWIG, CS
    VANWAZER, JR
    [J]. JOURNAL OF MOLECULAR STRUCTURE, 1978, 48 (03) : 407 - 416
  • [6] IODINE INSERTION IN HIGH-T-C CUPRATES - RAMAN, MAGNETIZATION, X-RAY PHOTOELECTRON AND ELECTRON-ENERGY-LOSS MEASUREMENTS
    FAULQUES, E
    MOLINIE, P
    BERDAHL, P
    NGUYEN, TP
    MANSOT, JL
    [J]. PHYSICA C, 1994, 219 (3-4): : 297 - 314
  • [7] Frisch M. J., 2003, Gaussian 03
  • [8] Glendening E. D., 2001, Nbo 5.0
  • [9] THE STRUCTURE OF TETRAMETHYLAMMONIUM PENTAIODIDE
    HACH, RJ
    RUNDLE, RE
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1951, 73 (09) : 4321 - 4324
  • [10] HAY PJ, 1985, J CHEM PHYS, V82, P299, DOI [10.1063/1.448800, 10.1063/1.448799]
1234