What is the maximum stretching for C-C single bond?

被引：12
作者：
Isea, R [1 ]
机构：
[1] IVIC, Venezuelan Inst Sci Res, Dept Chem, Caracas, Venezuela
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 540卷
关键词：
overlong C-C distance; atoms in molecules; electron localization function; critical points;
D O I：
10.1016/S0166-1280(00)00721-1
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：
The objective of this work is to determine the maximum stretch of the C-C bond before it misses the character of single bond, employing both the Atoms in Molecules (AIM) and Electron Localization Function (ELF) methods. It was concluded that C-C distances up to 2.0 Angstrom could be considered single bonds. (C) 2001 Elsevier Science B.V. All rights reserved.
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收藏
页码：131 / 138
页数：8
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  • [1] Structure of and electron density in RbTiOAsO4 at 9.6 K
    Almgren, J
    Streltsov, VA
    Sobolev, AN
    Figgis, BN
    Albertsson, J
    [J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1999, 55 : 712 - 720
  • [2] Ab initio calculation of the structure factors and Compton profiles of cubic silicon carbide
    Ayma, D
    Rérat, M
    Orlando, R
    Lichanot, A
    [J]. ACTA CRYSTALLOGRAPHICA SECTION A, 1998, 54 : 1019 - 1027
  • [3] A QUANTUM-THEORY OF MOLECULAR-STRUCTURE AND ITS APPLICATIONS
    BADER, RFW
    [J]. CHEMICAL REVIEWS, 1991, 91 (05) : 893 - 928
  • [4] The electron pair
    Bader, RFW
    Johnson, S
    Tang, TH
    Popelier, PLA
    [J]. JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (38) : 15398 - 15415
  • [5] A SIMPLE MEASURE OF ELECTRON LOCALIZATION IN ATOMIC AND MOLECULAR-SYSTEMS
    BECKE, AD
    EDGECOMBE, KE
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (09) : 5397 - 5403
  • [6] Consistencies between experiments and quantum calculations of strained C-C single bond lengths
    Choi, CH
    Kertesz, M
    [J]. CHEMICAL COMMUNICATIONS, 1997, (22) : 2199 - 2200
  • [7] Extracting charge density distributions from diffraction data: a model study on urea
    de Vries, RY
    Feil, D
    Tsirelson, VG
    [J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2000, 56 : 118 - 123
  • [8] A DIRECT MP2 GRADIENT-METHOD
    FRISCH, MJ
    HEADGORDON, M
    POPLE, JA
    [J]. CHEMICAL PHYSICS LETTERS, 1990, 166 (03) : 275 - 280
  • [9] MP2 ENERGY EVALUATION BY DIRECT METHODS
    HEADGORDON, M
    POPLE, JA
    FRISCH, MJ
    [J]. CHEMICAL PHYSICS LETTERS, 1988, 153 (06) : 503 - 506
  • [10] [2+2] cycloaddition products of tetradehydrodianthracene: Experimental and theoretical proof of extraordinary long C-C single bonds
    Kammermeier, S
    Jones, PG
    Herges, R
    [J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1997, 36 (16): : 1757 - 1760
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