THEORETICAL-STUDY OF THE PYROLYSIS OF ESTERS .1. MNDO, AM1 AND ABINITIO CALCULATIONS OF ELIMINATION AND REARRANGEMENT PROCESSES FOR ETHYL FORMIATE

被引:8
|
作者
HAMON, L [1 ]
LEVISALLES, J [1 ]
PASCAL, YL [1 ]
机构
[1] UNIV PIERRE & MARIE CURIE,CHIM ORGAN LAB,CNRS,UA 408,F-75232 PARIS 05,FRANCE
关键词
D O I
10.1016/S0040-4020(01)80036-3
中图分类号
O62 [有机化学];
学科分类号
070303 ; 081704 ;
摘要
引用
收藏
页码:1711 / 1722
页数:12
相关论文
共 48 条
  • [21] METASTABLE POLYMERS OF THE NITROGEN-OXIDES .1. OPEN-CHAIN NITRIC-OXIDE ANALOGS OF POLYTHIAZYL - A MNDO/AM1 STUDY
    JONES, WH
    JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (06): : 2588 - 2595
  • [22] THEORETICAL-STUDY OF THE PROTON AFFINITIES OF 2-MONOSUBSTITUTED, 3-MONOSUBSTITUTED, AND 4-MONOSUBSTITUTED PYRIDINES IN THE GAS-PHASE BY MEANS OF MINDO/3, MNDO, AND AM1
    VOETS, R
    FRANCOIS, JP
    MARTIN, JML
    MULLENS, J
    YPERMAN, J
    VANPOUCKE, LC
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1989, 10 (04) : 449 - 467
  • [24] A MO THEORETICAL-STUDY ON THE REARRANGEMENT OF 1-HYDROXY-1,2,3-TRIAZOLES AND 1-(ACYLOXY)-1,2,3-TRIAZOLES AND THEIR BENZOTRIAZOLE ANALOGS - COMPARISON OF ABINITIO AND SEMIEMPIRICAL CALCULATIONS
    ANDERS, E
    KATRITZKY, AR
    MALHOTRA, N
    STEVENS, J
    JOURNAL OF ORGANIC CHEMISTRY, 1992, 57 (13): : 3698 - 3705
  • [25] THEORETICAL-STUDY OF THE PROTON AFFINITIES OF 2-MONOSUBSTITUTED, 3-MONOSUBSTITUTED, AND 4-MONOSUBSTITUTED PHENOLATE IONS IN THE GAS-PHASE BY MEANS OF MINDO/3, MNDO, AND AM1
    VOETS, R
    FRANCOIS, JP
    MARTIN, JML
    MULLENS, J
    YPERMAN, J
    VANPOUCKE, LC
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (03) : 269 - 290
  • [26] EXPERIMENTAL AND THEORETICAL-STUDY OF THE REACTIVITY OF PRIMARY AND SECONDARY ENAMINONES TOWARD DIPHENYLKETENE - A COMPARISON OF AM1 AND HAM/3 SEMIEMPIRICAL METHODS
    EBERLIN, MN
    TAKAHATA, Y
    KASCHERES, C
    JOURNAL OF ORGANIC CHEMISTRY, 1990, 55 (17): : 5150 - 5155
  • [27] THEORETICAL CALCULATIONS OF BETA-LACTAM ANTIBIOTICS .3. AM1, MNDO, AND MINDO/3 CALCULATIONS OF HYDROLYSIS OF BETA-LACTAM COMPOUND (AZETIDIN-2-ONE RING)
    FRAU, J
    DONOSO, J
    MUNOZ, F
    BLANCO, FG
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1992, 13 (06) : 681 - 692
  • [28] THEORETICAL-STUDY USING THE AM1 METHOD OF THE METACYCLOPHANES ANTI-[2.2]METACYCLOPHANE-1,9-DIENE, DIHYDROPYRENE AND PYRENE
    HUELMO, JMH
    GARCIA, MJR
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1992, 257 (3-4): : 279 - 284
  • [29] THEORETICAL-STUDY OF ELECTRON-IMPACT MASS-SPECTROMETRY .1. ABINITIO MO STUDY OF THE FRAGMENTATION OF N-BUTANE
    TAKEUCHI, T
    YAMAMOTO, M
    NISHIMOTO, K
    TANAKA, H
    HIROTA, K
    INTERNATIONAL JOURNAL OF MASS SPECTROMETRY AND ION PROCESSES, 1983, 52 (2-3): : 139 - 148
  • [30] MINDO-FORCES CALCULATIONS OF ALLYL AND CROTYL SYSTEMS .1. THEORETICAL-STUDY WITH COMPLETE OPTIMIZATION OF GEOMETRY
    JARJIS, HM
    KHALIL, SM
    JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1986, (11): : 1701 - 1704