Vibrational spectra of 3-phenylpropionic acid and L-phenylalanine

The Scaled Quantum Mechanical Force Field (SQMFF) methodology of Pulay has been applied to the DFT-computed force field of the 3-phenylpropionate (3PP) and L-phenylalaninate (PHE) anions in order to assign the respective vibrational spectra. The scale factors of simple molecules, e.g. benzene, glyci...

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Bibliographic Details
Published inJournal of molecular structure Vol. 744; pp. 887 - 891
Main Authors Castro, J.L., Ramírez, M.R. López, Arenas, J.F., Otero, J.C.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 03.06.2005
Subjects
3-phenylpropionate ion
DFT calculations
L-phenylalaninate ion
Vibrational force field
3-phenylpropionate ion
L-phenylalaninate ion
Vibrational force field
DFT calculations
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Summary:The Scaled Quantum Mechanical Force Field (SQMFF) methodology of Pulay has been applied to the DFT-computed force field of the 3-phenylpropionate (3PP) and L-phenylalaninate (PHE) anions in order to assign the respective vibrational spectra. The scale factors of simple molecules, e.g. benzene, glycine and α-alanine, have been transferred to 3PP and PHE yielding a satisfactory agreement between the computed and the experimental frequencies for both molecules. These results provide a fairly good example of the usefulness of the SQMFF methodology to study the vibrational spectra of complex systems.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2004.10.098