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- W2186642260 abstract "The Infrared spectrum of L-phenylalanine L-phenylalaninium-benzoic acid (LPB) was recorded and analyzed in the region 4000-400 cm -1 . Optimized geometrical structures and harmonic vibrational frequencies have been computed by the B3 based (B3LYP) density functional method using 6-31+G (d, p). The calculated first hyperpolarizability is comparable with the reported value of similar structures and m ay be an attractive object for further studies on non-linear optics. The geometries and normal modes of vibrati on obtained from DFT method are in good agreement with the experimental data. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule." @default.
- W2186642260 created "2016-06-24" @default.
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- W2186642260 date "2014-01-01" @default.
- W2186642260 modified "2023-09-25" @default.
- W2186642260 title "Structural and spectroscopicalstudiesonL-phenylalanine L- phenylalaninium-benzoic acid" @default.
- W2186642260 hasPublicationYear "2014" @default.
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