Abstract
Herein, the benzofuran-based hydrazones derivatives such as N'-(1-(benzofuran-2-yl)ethylidene)iso-nicotinohydrazide(BEINH), N'-(1-(benzofuran-2-yl)ethylidene)nicotine-hydrazide (BFENH ) and N'-(1-(benzofuran-2-yl)ethylidene)-2-chlorobenzohydrazide (BECBH )were synthesized and characterized us-ing FTIR, 1HNMR, MS spectroscopic and SC-XRD techniques. Furthermore, the structural geometrical parameters, vibrational bands, natural bond orbitals (NBOs), natural population analysis (NPA), molec-ular electrostatic potential (MEP), linear and nonlinear optical (NLO) properties of the BEINH , BFENH and BECBH were rationalized applying B3LYP level of density functional theory (DFT) inclusive of 6-311 thorn G(d,p) basis set. Consequently, an excellent complement between the experimental data and the DFT based results was attained. The most dominant hyper conjugative interactions with associated stabilization energies of 67.52, 59.61 and 48.35 kcal/mol were found for BEINH , BFENH and BECBH respectively which may become the cause of their stability. The band gaps (E gap ) of BEINH , BFENH and BECBH were rationalized to be 3.814, 3.903 and 3.727eV respectively which can be ef ficiently polarized the chemical structures. The descending order of average linear polarizability for title compounds is as: BECBH BEINH >BFENH . It was conferred that highest value of 13 tot was obtained for BEINH as 3591.872 (a.u) and the smallest value was obtained for BECBH i.e. 2242.707 (a.u) among title compounds. The overall decreasing order of 13 tot was observed as: BEINH > BFENH > BECBH . Additionally, NLO properties of title compounds were found larger than reference material. (C) 2020 Elsevier B.V. All rights reserved.