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The 1:1 glycine zwitterion-water complex: Anab initio electronic structure study

✍ Scribed by Ding, Yanbo; Krogh-Jespersen, Karsten

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 969 KB
Volume: 17
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(199602)17:3<338::aid-jcc8>3.0.co;2-w

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✦ Synopsis

More than a dozen stationary points on the potential energy surface for the 1 : 1 glycine zwitterion-water complex have been investigated at Hartree-Fock or MP2 levels of theory with basis sets ranging from split valence (4-31G) to split valence plus polarization and diffuse function (6-31 + + G**) quality. Only one true minimum (GLYZWM, C, symmetry) could be located on the potential energy surface. GLYZWM features a bridged water molecule acting as both a hydrogen bond acceptor and donor with the NH3+ and C0,units of the glycine zwitterion. The total hydrogen bond energy in GLYZWM is computed as 16 kcal/mol (MP2/6-31 + + G**//6-31 + + G**, including corrections for basis set superpositions errors). The computed vibrational frequencies and normal mode forms of the GLYZWM complex resemble in many cases experimental assignments made for the glycine zwitterion in bulk water on the basis of Raman spectroscopy.

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