ISSN:
1432-2234
Keywords:
Key words: Asparagine
;
Amino acids
;
Self-consistent reaction field
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract. A comparative theoretical study of the structure and vibrations of amino acid L-asparagine has been performed on the basis of ab initio Hartree-Fock calculations and the self-consistent reaction field theory. The 3-21G* and 6-31+G* basis sets were used to evaluate quadratic force fields of this amino acid in an aqueous solution and in isolation (gas phase). Previously each of the minimal energy structures was predicted. Geometric parameters, atomic charges, electronic energies, vibrational frequencies, normal mode descriptions and force constants were compared. The results confirmed the 6-31+G* as a suitable basis for the study of polar molecules in polar media.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140050272
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