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Comprehensive computational study of gas-phase conformations of neutral, protonated and deprotonated glutamic acids

✍ 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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πŸ“œ SIMILAR VOLUMES


Conformational study of protonated, neut
✍ Theresa Julia Zielinski; Raymond Alcide Poirier; Michael Roy Peterson; Imre G. C πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 709 KB

## 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

An Ab initio study on the conformations
✍ 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