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The effect of hydrogen bonding on structural parameters. VII. on the additivity of the bond length changes: an ab initio study of the dihydrated formamide molecule

✍ Scribed by Tor Ottersen; Anders Heiberg

Publisher
Elsevier Science
Year
1976
Weight
374 KB
Volume
8
Category
Article
ISSN
0001-8716

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✦ Synopsis

The additivity of the effect of hydrogen bonding has been studied by ab initio calculations for two 1:2 formamide-water complexes, one where the formamide molecule is both a donor and acceptor (DON) and one where the two water molecules are bonded to the carbonyl oxygen (Doe). By comparison with the corresponding 1: 1 complexes, it is found that both the hydrogen bond energies and the bond length changes upon formation of hydrogen bonds are nonadditive, while the charge redistributions are additive. The bond length changes of the C-O and C-N bonds obtained for both 1:2 complexes are smaller than the combined changes found for the corresponding 1: 1 complexes, while the hydrogen bonding energy of Do, is larger and that of Do0 is smaller than the combined hydrogen bonding energies of the corresponding 1: 1 complexes.

' Retained from earlier calculations on formamide-l-water complexes.

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