Comprehensive computational study of gas-phase conformations of neutral, protonated and deprotonated glutamic acids
β Scribed by Lingbiao Meng; Zijing Lin
- Book ID
- 116379959
- Publisher
- Elsevier
- Year
- 2011
- Tongue
- English
- Weight
- 971 KB
- Volume
- 976
- Category
- Article
- ISSN
- 2210-271X
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## Abstract Neutral, protonated, and deprotonated formamide isomers were studied at the 3β21G SCF level with complete geometry optimization. Ten stable structures, ten firstβorder saddle points, and three secondβorder saddle points (conformational maxima) are reported. [Total energies are reported
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