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p K a Calculation of Some Biologically Important Carbon Acids - An Assessment of Contemporary Theoretical Procedures

โœ Scribed by Ho, Junming; Coote, Michelle L.


Book ID
118183676
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
174 KB
Volume
5
Category
Article
ISSN
1549-9618

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Calculation of dissociation constants an
โœ Nidhi Vyas; Animesh K. Ojha ๐Ÿ“‚ Article ๐Ÿ“… 2010 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 916 KB

## Abstract The gasโ€phase geometries of neutral, protonated, and deprotonated forms of some biologically important molecules, alanine (Ala), glycine (Gly), phenylalanine (Phe), and tyrosine (Tyr), were optimized using density functional theory at B3LYP/6โ€311++G(d) and the ab initio HF/6โ€311++G(d) l