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Effect of small cations on the hydrogen bond between an N-aromatic heterocycle and amine

✍ Scribed by Jumras P. Limtrakul; Michael Bär; Reinhart Ahlrichs

Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
438 KB
Volume
160
Category
Article
ISSN
0009-2614

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✦ Synopsis

The influence of an Li* ion on the structure and bonding of the H-bond interaction of an N-aromatic heterocycle and a singly bonded N-amine is studied by ab initio SCF calculations with imidazole (Imh) and NH, serving as models of the two families.

Full optimization of structures have been carried out for DZ, DZP and TZP basis sets. The computed H-bond energy for Imh/ NH, of -6.4 kcal/mol is in close agreement with a recent experiment. An appreciable three-body interaction of -3.8 kcal/mol is found for the complex Imh/NH,/Li+.

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