Computational study on molecular structure, uv-visible and vibrational spectra and frontier molecular orbital analysis of (e)-7-((2-chloroquinolin-3-yl)methylene)-1,2,6,7-tetrahydro-8h-indeno[5,4- b]furan-8-one Adole Vishnu A.1,*, Bukane Abhijit R.1, Waghchaure Ravindra H.2, Shinde Rohit S.1, Jagdale Bapu S.1 1Department of Chemistry, Mahatma Gandhi Vidyamandir's Arts, Science and Commerce College, Manmad, Nashik - 423104, India (Affiliated to SP Pune University, Pune) 2Department of Chemistry, Mahant Jamanadas Maharaj Arts, Commerce and Science College, Karanjali, Taluka - Peth, District - Nashik - 422 208, India (Affiliated to SP Pune University, Pune) *Corresponding Author E-mail: vishnuadole86@gmail.com
Online published on 14 June, 2022. Abstract Quinoline scaffold is one of the most often perceived parts in biologically active organic compounds. In light of this, an quinoline containing 2-arylidene derivative; (E)-7-((2-chloroquinolin-3-yl)methylene)-1,2,6,7-tetrahydro-8H-indeno[5,4-b]furan-8-one (2-CQMIF) is studied by using density functional theory (DFT) at B3LYP/6–311G(d,p) basis set. The geometry of the 2-CQMIF molecule was optimized by using B3LYP/6–311G(d,p) basis set and in-depth structural analysis on bond lengths and bond angles has been discussed. The frontier molecular orbital (FMO) analysis and various quantum chemical parameters are calculated and discussed for the better understanding of chemical behavior of the title molecule. The theoretical and experimental UV-Visible absorption bands are compared. The TD-DFT method at B3LYP/6–311G(d,p) basis set was employed to predict the electronic excitations. The scaled theoretical vibrational assignments calculated at 6–311G(d,p) level are compared with the experimental results and the good agreement is observed between them. Molecular electrostatic potential (MEP) surface investigation is presented to understand the reactivity sites of the title molecule. Besides, some thermodynamic properties have also been computed at same level of theory. Top Keywords B3LYP/6–311G(d,p), Quinoline, Time Dependent DFT, HOMO-LUMO. Top |