STUDY OF HYDROGEN-BONDING IN CARBOXYLIC-ACIDS BY THE MNDO/M METHOD

被引：8
|
作者：
BURES, M
BEZUS, J
机构：
来源：
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS | 1994年 / 59卷 / 06期
关键词：
D O I：
10.1135/cccc19941251
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The semiempirical methods MNDO/M, AM1 and PM3 were applied to the study of hydrogen bonds in carboxylic acids. The calculated hydrogen bond lengths and enthalpies of dimerization were compared with experimental data. The AMI method fails to properly describe systems with strong hydrogen bonds. The PM3 method predicts the hydrogen bond lengths correctly but underestimates systematically the enthalpies of dimerization. MNDO/M appears to be a promising method for the treatment of association of carboxylic acids.
引用
收藏
页码：1251 / 1269
页数：19
相关论文
共 50 条
  • [41] A NEW METHOD FOR THE PREPARATION OF DERIVATIVES OF CARBOXYLIC-ACIDS
    BRINDLE, ID
    CHASSIE, S
    JOURNAL OF CHEMICAL EDUCATION, 1984, 61 (04) : 347 - 347
  • [42] A NEW CONVENIENT METHOD FOR THE ESTERIFICATION OF CARBOXYLIC-ACIDS
    KIM, S
    KIM, YC
    LEE, JI
    TETRAHEDRON LETTERS, 1983, 24 (32) : 3365 - 3368
  • [43] SIMPLE QUANTITATIVE METHOD FOR ESTERIFICATION OF CARBOXYLIC-ACIDS
    SHAW, JE
    KUNERTH, DC
    SHERRY, JJ
    TETRAHEDRON LETTERS, 1973, (09) : 689 - 692
  • [44] A SIMPLE METHOD FOR THE SEPARATION OF TRITERPENE CARBOXYLIC-ACIDS
    TISCHLER, M
    CARDELLINA, JH
    JOURNAL OF LIQUID CHROMATOGRAPHY, 1993, 16 (01): : 15 - 19
  • [45] HYDROGEN-BONDING AND ADSORPTION OF DICARBOXYLIC ACIDS BY ALUMINA
    WRIGHT, EHM
    JOURNAL OF THE CHEMICAL SOCIETY B-PHYSICAL ORGANIC, 1966, (04): : 361 - &
  • [46] HYDROGEN-BONDING .16. INFRARED STUDY OF HYDROGEN-BONDING IN CHOLINE HYDROXIDE
    HARMON, KM
    MOUNTS, PA
    JOURNAL OF MOLECULAR STRUCTURE, 1984, 118 (1-2) : 127 - 133
  • [47] HYDROGEN-BONDING .1. EQUILIBRIUM-CONSTANTS AND ENTHALPIES OF COMPLEXATION FOR MONOMERIC CARBOXYLIC-ACIDS WITH N-METHYLPYRROLIDINONE IN 1,1,1-TRICHLOROETHANE
    ABRAHAM, MH
    DUCE, PP
    SCHULZ, RA
    MORRIS, JJ
    TAYLOR, PJ
    BARRATT, DG
    JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS I, 1986, 82 : 3501 - 3514
  • [48] RAMAN-SPECTROSCOPIC STUDY OF HYDROGEN-BONDING IN AQUEOUS CARBOXYLIC-ACID SOLUTIONS
    TANAKA, N
    KITANO, H
    ISE, N
    JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (16): : 6290 - 6292
  • [49] CALCULATION OF PROTON TRANSFERS IN HYDROGEN-BONDING INTERACTIONS WITH SEMI-EMPIRICAL MNDO/H
    GOLDBLUM, A
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1988, 48 : 153 - 163
  • [50] FTIR STUDY OF CARBOXYLIC-ACIDS IN THE BACTERIORHODOPSIN PHOTOCYCLE
    EISENSTEIN, L
    LIN, SL
    NAKANISHI, K
    ODASHIMA, K
    KONNO, K
    DING, WD
    BIOPHYSICAL JOURNAL, 1987, 51 (02) : A133 - A133
12345