Computational study of the thermal ring opening of cyclopropyl radical, cation and anion

被引：5
|
作者：
Liu, K [1 ]
Zhao, HM [1 ]
Ma, SY [1 ]
Li, ZH [1 ]
机构：
[1] Beijing Normal Univ, Dept Chem, Beijing 100875, Peoples R China
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2004年 / 672卷 / 1-3期
关键词：
ab initio; cyclopropyl cation; cyclopropyl radical; cyclopropyl anion;
D O I：
10.1016/j.theochem.2003.11.026
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：
Potential energy surfaces for thermal ring opening of cyclopropyl radical, cation and anion have been investigated by using the complete active space self-consistent field (CASSCF) and UHF methods with the cc-pvdz basis set. Good agreement is found between the CASSCF calculations and UHF calculations. Compared with these pathways, the energy barrier of cation is lowest, and that of anion is highest. The ring opening of radical and cation is found to be topologically disrotatory, and that of anion is found to be conrotatory. (C) 2003 Elsevier B.V. All rights reserved.
引用
收藏
页码：209 / 213
页数：5
相关论文
共 50 条
  • [1] Computational studies on the ring openings of cyclopropyl radical and cyclopropyl cation
    Arnold, PA
    Carpenter, BK
    CHEMICAL PHYSICS LETTERS, 2000, 328 (1-2) : 90 - 96
  • [2] Ring-Opening Dynamics of the Cyclopropyl Radical and Cation: the Transition State Nature of the Cyclopropyl Cation
    Genossar, Nadav
    Changala, P. Bryan
    Gans, Berenger
    Loison, Jean-Christophe
    Hartweg, Sebastian
    Martin-Drumel, Marie-Aline
    Garcia, Gustavo A.
    Stanton, John F.
    Ruscic, Branko
    Baraban, Joshua H.
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2022, 144 (40) : 18518 - 18525
  • [3] ELECTROCYCLIC RING OPENING OF CYCLOPROPYL RADICAL
    CLARK, DT
    ADAMS, DB
    NATURE-PHYSICAL SCIENCE, 1971, 233 (41): : 121 - &
  • [4] ELECTROCYCLIC RING-OPENING OF A CYCLOPROPYL ANION TO AN ALLYL ANION
    HUISGEN, R
    EBERHARD, P
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (04) : 1346 - &
  • [5] RING-OPENING OF A CYCLOPROPYL ANION AND CYCLOADDITION OF ALLYL ANION
    BOCHE, G
    MARTENS, D
    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 1972, 11 (08) : 724 - &
  • [6] THEORY OF RING OPENING OF CYCLOPROPYL CATION EX STATU NASCENDI
    KUTZELNI.W
    TETRAHEDRON LETTERS, 1967, (49) : 4965 - +
  • [7] Ab initio direct dynamics study of cyclopropyl radical ring-opening
    Mann, DJ
    Hase, WL
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2002, 124 (13) : 3208 - 3209
  • [8] RING-OPENING OF THE CYCLOPROPYLAMINE RADICAL CATION
    DIXON, DKW
    WEISS, RH
    WHITE, RC
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1984, 187 (APR): : 202 - ORGN
  • [9] THE RING-OPENING OF THE BENZOCYCLOBUTENE RADICAL CATION
    GROENEWOLD, GS
    CHESS, EK
    GROSS, ML
    ORGANIC MASS SPECTROMETRY, 1984, 19 (10): : 519 - 520
  • [10] A Computational Study of the Radical Ring-Opening Polymerization of Diphosphetanes
    Coote, Michelle L.
    Namazian, Mansoor
    Wild, S. Bruce
    AUSTRALIAN JOURNAL OF CHEMISTRY, 2010, 63 (08) : 1189 - 1194
12345