Structural and Non–linear optical behavior analysis of 1–(3–methoxyphenyl)–5–Phenyl–2, 4–Pentadiene–3–one using DFT calculations

D. Sumathi; H. Saleem; S. Srinivasan; S. Manivarman; S. Subashchandrabose; A.Dhandapani

Volume : V, Issue : VIII, August - 2015

Structural and Non–linear optical behavior analysis of 1–(3–methoxyphenyl)–5–Phenyl–2, 4–Pentadiene–3–one using DFT calculations

D. Sumathi, H. Saleem, S. Srinivasan, S. Manivarman, S. Subashchandrabose, A. Dhandapani

Abstract :

Chalcone derivative of 1–(3–methoxyphenyl)–5–Phenyl–2,4–Pentadiene–3–one was synthesized. To characterize the molecular structure and its functional groups the Fourier–Transform infrared (FTIR) and Fourier–Transform Raman (FT–Raman) spectra of (MPPDO) was recorded in the region 4000–400 cm–1 and 3500–50 cm–1. Quantum chemical calculation of energies, geometrical structure and viational wavenumber of MPPDO were carried out by DFT/B3LYP/6–311++G(d,p) level of theory. The viational frequencies are calculated at DFT level and compared with FT–IR and FT–Raman experimental values. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The optical behavior through first order hyperpolarizability, intra–molecular charge transfer and energy difference between valence band and conduction band gap were calculated using B3LYP/6–311++G(d,p) basis set. The electronic transition was studied using UV–Vis spectrum and the observed value were compared with the theoretical value. The MEP surface of the title molecule was also analyzed using the same level of basis set.