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The effect of hydrogen bonding on structural parameters : IV. An ab initio study of formamide—ammonia complexes |
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| Authors: | T. Ottersen H. H. Jensen |
| Affiliation: | a Department of Pharmacy, University of Oslo, Oslo 3 Norway b Department o f Chemistry, University of Oslo, Oslo 3 Norway Institute o f Mathematical and Physical Sciences, University of Tromsø, 9000 Tromsø Norway |
| Abstract: | Four hydrogen-bonded formamide—ammonia complexes have been studied by ab initio calculations, two where the amino group acts as a donor and two where the carbonyl oxygen is acceptor. In all cases the formation of a hydrogen bond leads to increased conjugation, expressed as a shortening of the CN bond and a corresponding lengthening of the CO bond. In two of the complexes the effect of varying the hydrogen bond length has been studied in some detail. It is found that the effect on the conjugated system depends on the length of the hydrogen bond. Potential functions for the N—HN and N—HO hydrogen bonds have been derived. |
| Keywords: | Author and address to which correspondence should be mailed. |
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