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

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...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2005-06, Vol.109 (24), p.5289-5302
Hauptverfasser:	Chass, Gregory A, Mirasol, Reinard S, Setiadi, David H, Tang, Ting-Hua, Chin, Wutharath, Mons, Michel, Dimicoli, Iliana, Dognon, Jean-Pierre, Viskolcz, Bela, Lovas, Sándor, Penke, Botond, Csizmadia, Imre G
Format:	Artikel
Sprache:	eng
Schlagworte:	Alanine - analogs & derivatives Alanine - chemistry Amides - chemistry Chemical Sciences Cold Temperature Computer Simulation Electrons Glycine - analogs & derivatives Glycine - chemistry Hydrogen Bonding Infrared Rays Models, Molecular Molecular Conformation or physical chemistry Phenylalanine - analogs & derivatives Phenylalanine - chemistry Spectrophotometry, Infrared Theoretical and
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