Vibrational analysis and electronic properties of 2-Decenoic acid and its derivative by first principles

Article type: Research Article

Authors: Dwivedi, Apoorva | Pandey, Anoop Kumar | Misra, Neeraj^;

Affiliations: Department of Physics, Lucknow University, Lucknow, India

Note: [] Corresponding author: Neeraj Misra, B-981, sector-A, Mahanagar, Lucknow 226006, India. E-mail: [email protected].

Abstract: Royal jelly is the mixture of acids like 2-Decenoic acid (DA), 10-Hydroxy 2-Decenoic acid and many others. 10-HDA possesses strong inhibition to the growth of cancer cells, namely transferable AKR leukaemia, TA3 breast cancer, etc. The equilibrium geometry of 2-Decenoic acid and its derivative 10-Hydroxy 2-Decenoic acid in the ground state have been determined and analyzed by Density functional theory (DFT) employing 6-311 G (d, p) as the basis set. The harmonic frequencies of 2-DA and 10-HDA have also been calculated to understand its complete vibrational dynamics. The study of simulated spectra provides important information about the ability of the computational method to describe the vibrational modes.

Keywords: Royal jelly, vibrational analysis, polarizability, hyperpolarizability, electronic properties

DOI: 10.3233/SPE-2012-0562

Journal: Spectroscopy, vol. 26, no. 6, pp. 367-385, 2011