Open AccessPrediction of vibrational spectroscopic characteristics of bioactive natural product using density functional theory
Author(s) -
Ashok Kumar Mishra,
Vinita Gupta,
S. P. Tewari
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1913/1/012049
Subject(s) - raman spectroscopy , density functional theory , basis set , molecule , bending , vibration , molecular vibration , chemistry , computational chemistry , molecular physics , plane (geometry) , materials science , analytical chemistry (journal) , physics , mathematics , optics , geometry , organic chemistry , quantum mechanics , composite material
The present study discusses the applicability of density functional theory to investigate the vibrational spectroscopy of some bioactive natural products implementing variety of functional-basis set combination to find out suitable theoretical model. The DFT at B3LYP/6-31+G (d, p) and at higher level functional-basis set combination have been obtained to be feasible for this purpose. The IR & Raman active vibrations at the normal modes have been obtained by the theoretical computation in the selected natural product namely Isodihydroaminocadambine. The vibrations in the various domains have been ascertained due to C-H stretching, C-H in plane bending, C–H out of plane bending, C–C stretching and other low domain frequencies calculated through the said theoretical approach. The theoretical IR spectra exhibit at most intensity at 3 88 cm −1 . The strongest Raman activity has been observed at 3202 cm −1 which is the characteristics of this molecule. The spectroscopic characteristics reported in the present study may be applicable for characterizing the title molecule for exploring its different applications.