title: Spectroscopic (FT-IR, (1)H, (13)C NMR and UV-vis) characterization and DFT studies of novel 8-((4-(methylthio)-2,5-diphenylfuran-3-yl)methoxy)quinoline.
abstract: In this study, computational calculations of a new quinoline derivative: 8-((4-(methylthio)-2,5-diphenylfuran-3-yl)methoxy)quinoline is carried out using ab initio methods. The geometry optimization as well as fundamental frequencies of the most stable configuration of the title compound is reported. A detailed study of Infrared spectrum, chemical shifts and electronic spectrum of the title compound is also presented. The Gauge-Invariant Atomic Orbital approach is used to calculate the proton and carbon chemical shifts of the title compound. The natural bond orbital analysis of the title compound is also reported in order to understand the stability of the molecule which arises from hyper conjugative interactions and charge delocalization. The theoretical electronic absorption spectrum is also reported using the time dependent density functional approach. The molecular structure along with vibrational frequencies as simulated for binding of iron with the title compound is also reported using ab initio methods.
authors.affiliation: School of Basic Sciences, Indian Institute of Technology Mandi, Mandi, H.P. 175001, India. Electronic address: diwakerphysics@gmail.com.
authors.lastname: Diwaker
authors.affiliation: Department of Engineering Chemistry, Alva's Institute of Engineering & Technology, Visvesvaraya Technological University, Mijar, Moodbidri 574225, Karnataka, India. Electronic address: chidankumar@gmail.com.
authors.forename: C S
authors.initials: CS
authors.lastname: Chidan Kumar
authors.affiliation: School of Basic Sciences, Indian Institute of Technology Mandi, Mandi, H.P. 175001, India.
authors.forename: Ashwani
authors.initials: A
authors.lastname: Kumar
authors.affiliation: Department of Sugar Technology & Chemistry, University of Mysore, Sir M.V. PG Center, Tubinakere 571402, Karnataka, India.
authors.forename: Siddegowda
authors.initials: S
authors.lastname: Chandraju
keywords: DFT; GIAO; HOMO–LUMO; MEP; NBO