An ab initio study of the fulminate anion cyanate anion rearrangement: Possible intermediacy of the oxazirinyl anion

被引:6
|
作者
Cheung, YS [1 ]
Li, WK [1 ]
机构
[1] CHINESE UNIV HONG KONG, DEPT CHEM, SHATIN, NEW TERRITORIES, HONG KONG
关键词
D O I
10.1071/C96212
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The rearrangement of the fulminate anion (CNO-) to the cyanate anion (OCN-) has been studied with high-level ab initio methods. Geometry optimizations have been carried out at HF, MPn (n = 2-4), QCISD, QUISD(T), BD and BD(T) levels using the 6-31+G(d) basis set. The highest level of theory for the calculation of relative energies is QCISD(T)/6-311+G(3df, 2p). Results show that the rearrangement proceeds via an oxazirinyl anion intermediate, which is separated by barriers of 52.8 and 18.4 kJ mol(-1) from CNO- and OCN-, respectively.
引用
收藏
页码:169 / 172
页数:4
相关论文
共 50 条
  • [1] REARRANGEMENT OF THE FULMINATE ANION (CNO-) TO THE CYANATE ANION (OCN-) - POSSIBLE INTERMEDIACY OF THE OXAZIRINYL ANION
    LI, WK
    BAKER, J
    RADOM, L
    AUSTRALIAN JOURNAL OF CHEMISTRY, 1986, 39 (06) : 913 - 921
  • [2] Density functional study of fulminate anion-cyanate anion rearrangement
    Rani, S
    Ray, NK
    INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, 1998, 37 (09): : 811 - 812
  • [3] Ab initio study of the chlorine nitrate anion
    Seeley, JV
    Miller, TM
    Viggiano, AA
    JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (05): : 2127 - 2128
  • [4] Approximate additivity of anion-π interactions:: An ab initio study on Anion-π anion-π2 and anion-π3 complexes
    Garau, C
    Quiñonero, D
    Frontera, A
    Ballester, P
    Costa, A
    Deyà, PM
    JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (41): : 9341 - 9345
  • [5] Anion Photoelectron Spectroscopy and Ab Initio Studies of the UF- Anion
    Tufekci, Burak A.
    Foreman, Kathryn
    Romeu, Joao G. F.
    Dixon, David A.
    Peterson, Kirk A.
    Cheng, L.
    Bowen, Kit H.
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2024, 15 (48): : 11932 - 11938
  • [6] Ab Initio Rovibrational Spectroscopy of the Acetylide Anion
    Schroeder, Benjamin
    MOLECULES, 2023, 28 (15):
  • [7] Ab initio molecular dynamics study of the hydration of the formohydroxamate anion
    Leung, Kevin
    BIOPHYSICAL CHEMISTRY, 2006, 124 (03) : 222 - 228
  • [8] Nitramine anion fragmentation:: A mass spectrometric and ab initio study
    Florian, Jan
    Gao, Lan
    Zhukhovskyy, Vladimir
    MacMillan, Denise K.
    Chiarelli, M. Paul
    JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 2007, 18 (05) : 835 - 841
  • [9] Pyrrole anion addition to carbon disulfide: An ab initio study
    Kobychev, VB
    Vitkovskaya, NM
    Zaytseva, IL
    Trofimov, BA
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2004, 100 (04) : 360 - 366
  • [10] Structure of thiocyanate dimer radical anion: An ab initio study
    Joshi, R
    Ghanty, TK
    Mukherjee, T
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2005, 723 (1-3): : 235 - 239