Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 114, Issue 48, Pages 16011-16019Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp108324p
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Funding
- National Nature Science Foundation of China [20773136, 30870591]
- National High-Tech Research Program of China (863) [2008AA02Z114]
- National Basic Research Program of China (973) [2007CB815205]
- Chinese Academy of Sciences
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The characteristics of the amide-A and amide-I modes in a beta-homoalanine dipeptide (beta-HADP) have been examined as a function of backbone dihedral angles The harmonic frequencies were obtained using the density functional theory The anharmonic frequencies and diagonal anharmonicities were obtained by using the Morse potential Local-mode frequencies and intermode couplings were obtained using the computed normal-mode frequencies and eigenvectors It was found that the vibrational frequencies for the two types of amide modes are both conformational-dependent The inter-amide-A and inter-amide-I couplings in the beta-peptides were predicted to be generally weaker than those in the alpha-peptides Structural bases of the amide-A and amide-I local modes in the beta-peptides are discussed
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