Journal article
Characterization of the Conformational Probability of N-Acetyl-Phenylalanyl-NH2 by RHF, DFT, and MP2 Computation and AIM Analyses, Confirmed by Jet-Cooled Infrared Data
Abstract
Computational and experimental determinations were carried out in parallel on the conformational probability of N-Acetyl-Phenylalanine-NH2 (NAPA). Ab initio computations were completed at the BLYP/6-311G(df,p), B3LYP/6-31G(d), B3LYP/6-31G(d,p), and B3LYP/6-31+G(d) levels of theory, labeled L/61fp, B/6, B/6p, and B/6+, respectively. Three experimentally identified conformers were compared with theoretical data, confirming their identities as the …
Authors
Chass GA; Mirasol RS; Setiadi DH; Tang T-H; Chin W; Mons M; Dimicoli I; Dognon J-P; Viskolcz B; Lovas S
Journal
The Journal of Physical Chemistry A, Vol. 109, No. 24, pp. 5289–5302
Publisher
American Chemical Society (ACS)
Publication Date
June 1, 2005
DOI
10.1021/jp040720i
ISSN
1089-5639