- Tytuł:
- Experimental and Computational Vibration Study of Amino Acids
- Autorzy:
-
Mohammed, M. E.
Mohamed, A. M. A. - Tematy:
-
Vibrational studies
Amino Acids
semi-empirical methods (PM6 and RM1)
ab initio methods (B3LYP/6-31+G(d) - Pokaż więcej
- Wydawca:
- Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
- Powiązania:
- https://bibliotekanauki.pl/articles/412478.pdf Link otwiera się w nowym oknie
- Opis:
- Vibrational studies of amino acids experimentally and theoretically have been performed. The Semi-empirical methods optimization by PM6 and RM1 on the l- and d-amino acids (alanine, phenylalanine, aspartic and glutamic acid), showed no difference in energy between l-and d-isomers. The vibrational frequencies were calculated by semi-emprical methods (PM6 and RM1) and ab initio methods (B3LYP/6-31+G(d) and were scaled down by factors of 0.925 (RM1), 1.09 (PM6) and 0.89 (B3LYP/6-31+G(d)). The calculated and experimental vibrational frequencies have shown good general agreement.
- Dostawca treści:
- Biblioteka Nauki
Artykuł