Study of Hydrogen Bonding in Carboxylic Acids by the MNDO/M Method

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Title:Study of Hydrogen Bonding in Carboxylic Acids by the MNDO/M Method
Creators:
Bureš, Michal
Bezus, Jaroslav
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 59, 6, pp. 1251-1260

Abstract

<p>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 AM1 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.

Title:Study of Hydrogen Bonding in Carboxylic Acids by the MNDO/M Method
Creators:
Bureš, Michal
Bezus, Jaroslav
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:59
Number:6
Page Range:pp. 1251-1260
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19941251UNSPECIFIED
ID Code:542
Item Type:Article
Deposited On:06 Feb 2009 17:01
Last Modified:06 Feb 2009 16:01

Citation

Bureš, Michal; Bezus, Jaroslav (1994) Study of Hydrogen Bonding in Carboxylic Acids by the MNDO/M Method. Collection of Czechoslovak Chemical Communications, 59 (6). pp. 1251-1260. ISSN 0010-0765

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