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Conformational study of protonated, neutral, and deprotonated formamide

✍ Scribed by Theresa Julia Zielinski; Raymond Alcide Poirier; Michael Roy Peterson; Imre G. Csizmadia

Book ID
102879344
Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
709 KB
Volume
3
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

Neutral, protonated, and deprotonated formamide isomers were studied at the 3‐21G SCF level with complete geometry optimization. Ten stable structures, ten first‐order saddle points, and three second‐order saddle points (conformational maxima) are reported. [Total energies are reported in hartrees (1 hartree = 627.51 kcal/mol = 2625.5 kJ/mol) and energy differences are reported in kJ/mol (1 kJ/mol = 0.239 kcal/mol).] Rotational barriers and proton affinities are discussed and compared to isoelectronic amidine species.

πŸ“œ SIMILAR VOLUMES

An Ab initio study on the conformations
An Ab initio study on the conformations of protonated, neutral, and deprotonated amidine
✍ Theresa Julia Zielinski; Michael R. Peterson; Imre G. Csizmadia; Robert Rein πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 422 KB πŸ‘ 1 views

Ab initio SCF molecular orbital calculations have been performed to ascertain the conformational preferences of protonated, neutral, and deprotonated amidine [HC(=NH)NHz], using the 3-21G split valence basis set. The states of eight stable species, eight transition states, and four higher-order sadd