Which functional form is appropriate for hydrogen bond of amides?

被引:49
作者
Kang, YK [1 ]
机构
[1] Chungbuk Natl Univ, Dept Chem, Cheongju 361763, Chungbuk, South Korea
关键词
D O I
10.1021/jp000772h
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
Four types of the functional form, which are the Morse, Lennard-Jones 10-12, 6-12, and 6-9 types of the potential function used frequently to describe hydrogen bonds, are tested against ab initio MP2/6-31G** calculations for their ability to describe dimerization energies of N-methylacetamide (NMA), formamide, and acetamide, varying the distance between amide hydrogen and carbonyl oxygen. All parameters for four types of the potential fitted to the scaled dimerization energies of NMA around the minimum by including counterpoise BSSE corrections at the MP2/6-31G** level reproduce satisfactorily the corrected dimerization energies of formamide and acetamide around the minima. The Morse function results in the best fit to the scaled MP2/6-31G**: energies of three amides both at short and long distances, whereas other functions are satisfactory only at long distances.
引用
收藏
页码:8321 / 8326
页数:6
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