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A density functional study of the glycine molecule: Comparison with post-Hartree-Fock calculations and experiment

✍ Scribed by Nguyen, D. T.; Scheiner, A. C.; Andzelm, J. W.; Sirois, S.; Salahub, D. R.; Hagler, A. T.

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
289 KB
Volume
18
Category
Article
ISSN
0192-8651

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✦ Synopsis

amine group, presents a distinct challenge. The relative energy of this conformer is extremely sensitive to the basis set, the level of correlation, or the functional used. The widely used BP86, PP86, and BP91 nonlocal functionals overestimate the strength of the hydrogen bond and predict that this conformer is the lowest energy structure. This contradicts both experiment and high-level post-Ž . Hartree᎐Fock studies. The adiabatic connection method ACM and the BLYP functional yield the correct order. The ACM method, in particular, gives energies which are in reasonable agreement with MP2, although these are somewhat low as compared with experiment. Based on this study, ACM should perform well for this type of bioorganic application, with typical errors of a few tenths of a kilocaloriermole and only rarely exceeding 0.5 kcalrmol.

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✍ Dmytro M. Hovorun; Leonid Gorb; Jerzy Leszczynski 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 215 KB 👁 2 views

The results of an ab initio post-Hartree᎐Fock study of the details of the molecular structure and the pathways of the interconversion of the 2-aminoimidazole molecule enantiomers are reported. The geometry of the local minimum and the transition states were optimized by the gradient procedure at the