Vol.:(0123456789) Optical and Quantum Electronics ( 2018) 50:278 https://doi.org/10.1007/s11082-018-1540-y 1 3 Molecular structure, vibrational, optical and second order polarizabilities of (E)‑1‑(2′,4′‑Dihydroxy‑phenyl)‑3‑(2,3‑dim ethoxyphenyl)‑propenone chalcone derivative: a quantum computational approach S. Omar 2  · Mohd. Shkir 1  · S. AlFaify 1  · V. Ganesh 1  · H. Algarni 1  · Pattan Sirajuddin Nayab 4  · M. Arora 3 Received: 14 September 2017 / Accepted: 14 June 2018 © Springer Science+Business Media, LLC, part of Springer Nature 2018 Abstract In this report, geometrical optimization, spectroscopic analysis, photophysical and nonlin- ear optical studies of (E)-1-(2′,4′-Dihydroxy-phenyl)-3-(2,3-dimethoxyphenyl)-propenone (2,3,4 DHMP) were investigated by utilizing DFT/B3LYP, DFT/CAM-B3LYP, DFT/LC- BLYP, DFT/PBE1PBE, DFT/WB97XD, DFT/TPSS and DFT/M06-2X at 6-31++G** basis set and obtained outcomes are compared. The geometrical parameters are in close covenant with experimental (An excellent concurrence between geometrical parameters and the experimental results was observed). The detailed FT-IR and FT-Raman spectro- scopic analyses is carried out. TD-DFT is used to analyze UV–visible spectrum at dissimi- lar methods and the value of λ abs is observed at ~ 400 nm. Molecular orbitals and electro- static potential were calculated and discussed. Second-order polarizability was computed which is ~ 21 times larger compared to urea. High value of polarizability makes current compound as a good applicant for NLO applications. Keywords Density functional theory · Vibrational analysis · Optical properties · Nonlinear optical properties Electronic supplementary material The online version of this article (https://doi.org/10.1007/s1108 2-018-1540-y) contains supplementary material, which is available to authorized users. * Mohd. Shkir shkirphysics@kku.edu.sa * S. AlFaify sasaalfaify@hotmail.com 1 Advanced Functional Materials and Optoelectronics Laboratory (AFMOL), Department of Physics, College of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia 2 Departamento de Quimica Fisica Aplicada, Facultad de Ciencias, Universidad Autonoma de Madrid, 28049 Madrid, Spain 3 CSIR-National Physical Laboratory, Dr. K.S. Krishnan Road, New Delhi 110012, India 4 Synteny Life Sciences Private Limited, Hyderabad 500044, India