vibrational analysis and electronic properties of 2-decenoic acid and its derivative by first principles振动分析和电子性质2-decenoic酸及其衍生物的第一原则.pdfVIP

Spectroscopy 26 (2011) 367–385 367 DOI 10.3233/SPE-2012-0562 IOS Press Vibrational analysis and electronic properties of 2-Decenoic acid and its derivative by first principles Apoorva Dwivedi, Anoop Kumar Pandey and Neeraj Misra ∗ Department of Physics, Lucknow University, Lucknow, India 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 frequen- cies 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 1. Introduction The chemical nature of the components of royal jelly has received considerable attention over the past 20 years. It is a mixture of acids like 2-Decenoic acid, 10-Hydroxy 2-Decenoic acid and many others. 10-Hydroxy-2-Decenoic acid is a kind of special active substance which exists only in royal jelly in nature. It is also called 10-HDA or royal jelly acid. 10-HDA possesses strong inhibition to the growth of cancer cells, namely transferable AKR Leukaemia, TA3 breast cancer etc. Recent studies show that 10-HDA possesses the effect of immuno-regulation and anti-cancer activities. 10-HDA’s strong cancer fighting properties were first witnessed by a study published in Nature in May 1959. The scientists mixed 10-HDA with active