Ab initio calculations of enthalpies of hydrogenation, isomerization, and formation of cyclic C-5 hydrocarbons

被引：13
|
作者：
Rogers, DW
McLafferty, FJ
Podosenin, AV
机构：
[1] Chemistry Department, Brooklyn Center, Long Island University, Brooklyn
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 1997年 / 101卷 / 26期
关键词：
D O I：
10.1021/jp970252v
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：
We have obtained Delta(f)H(298) for 11 C-5 cyclic hydrocarbons by calculating Delta(hyd)H(298) and Delta(isom)H(298) via the G2(MP2) and G2(MP2,SVP) ab initio methods, taking Delta(f)H(298)(cyclopentene) as a known reference point. The arithmetic mean deviation between G2(MP2) calculated Delta(f)H(298) and experimental Delta(f)H(298) values is < 1 kcal mol(-1) for the 5 compounds that have been studied experimentally.
引用
收藏
页码：4776 / 4780
页数：5
相关论文
共 50 条
  • [1] Ab initio calculations of enthalpies of hydrogenation and isomerization of cyclic C-4 hydrocarbons
    Rogers, DW
    McLafferty, FJ
    Podosenin, AV
    JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (43): : 17148 - 17151
  • [2] Ab initio calculations of enthalpies of hydrogenation, isomerization, and formation of cyclic C6 hydrocarbons.: Benzene isomers
    Li, ZR
    Rogers, DW
    McLafferty, FJ
    Mandziuk, M
    Podosenin, AV
    JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (03): : 426 - 430
  • [3] Density functional calculations of enthalpies of hydrogenation, isomerization, and formation of small cyclic hydrocarbons
    Pan, JW
    Rogers, DW
    McLafferty, FJ
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1999, 468 (1-2): : 59 - 66
  • [4] G2 ab initio calculations of enthalpies of hydrogenation, isomerization, and formation of C3 cyclic and acyclic ketones and alcohols
    Rogers, DW
    McLafferty, FJ
    Podosenin, AV
    JOURNAL OF ORGANIC CHEMISTRY, 1998, 63 (21): : 7319 - 7321
  • [5] Quantum-chemical ab initio calculations of the enthalpies of formation and hydrogenation of imines
    Khursan, SL
    RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY, 2002, 76 (03): : 405 - 411
  • [6] G2 AB-INITIO CALCULATIONS OF THE ENTHALPIES OF FORMATION OF C-3 HYDROCARBONS
    ROGERS, DW
    MCLAFFERTY, F
    JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (05): : 1375 - 1376
  • [7] HYDROCARBON ENTHALPIES OF FORMATION AND AB-INITIO CALCULATIONS
    HERNDON, WC
    CHEMICAL PHYSICS LETTERS, 1995, 234 (1-3) : 82 - 86
  • [8] Straightforward ab initio calculation of enthalpies of combustion and formation of hydrocarbons
    Whyman, GE
    Savoskin, MV
    Yaroshenko, AP
    Kapkan, LM
    Popov, AF
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2003, 637 : 183 - 187
  • [9] Halon thermochemistry: Ab initio calculations of the enthalpies of formation of fluoromethanes
    Berry, R.J.
    Burgess, D.R.F.
    Nyden, M.R. Jr.
    Zachariah, M.R.
    Schwartz, M.
    Journal of Physical Chemistry, 1996, 100 (05):
  • [10] Halon thermochemistry: ab initio calculations of the enthalpies of formation of fluoroethanes
    Berry, RJ
    Ehlers, CJ
    Burgess, DR
    Zachariah, MR
    Nyden, MR
    Schwartz, M
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1998, 422 : 89 - 98
12345