Solvent Effect Study on the Stability Energies of Glycine, Alanine and Valine Amino Acides

الموضوعات : Journal of Physical & Theoretical Chemistry

F. Keshavarz Rezaei ¹ , A. Taherpour ² , M. Aghaie ³

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تاريخ الإرسال : 13 الأحد , شعبان, 1436 تاريخ التأكيد : 13 الأحد , شعبان, 1436 تاريخ الإصدار : 01 الإثنين , رمضان, 1432

الکلمات المفتاحية: glycine, Alanine, Valine, Solvent effects, PCM model, HF-calculations, Molecular&#x0D, &#x0D, modeling,

ملخص المقالة :

Glycine, Alanine and Valine are taken as amino acids with an equal polar head and with thedifference in the length of hydrocarbon chains. The structural optimizations show the results of theisolated Glycine, Alanine and Valine in the gases phase, at the Hartree-Fock level by means ofSTO-3G,3-21G, 6-31G and 6-31+G basis sets. The calculations were performed for the ten (1-10)solvents using PCM model method at HT/6-31+G and then the dielectric effects of the surroundingwere analyzed. The solvent effect on the stability of Glycine, Alanine and valine molecules wasdiscussed.