title: Synthesis, characterization of (3E)-1-(6-chloro-2-methyl-4-phenyl quinolin-3-Yl)-3-aryl prop-2-en-1-ones through IR, NMR, single crystal X-ray diffraction and insights into their electronic structure using DFT calculations.
abstract: 3E-1-(6-Chloro-2-methyl-4-phenylquinolin-3-yl)-3-arylprop-2-en-1-ones were synthesized and characterized by FTIR, (1)H NMR, (13)C NMR, HSQC, DEPT-135. In addition the compound 3E-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one was subjected to the single crystal X-ray diffraction studies. Density functional theory calculations were carried out for this chalcone and its derivatives to investigate into their electronic structure, chemical reactivity, linear and non-linear optical properties. The structure predicted from DFT for chalcone is in good agreement with the structure from XRD measurement.
authors.affiliation: Centre for Organic and Medicinal Chemistry, VIT University, Vellore 632014, India. Electronic address: sarveswari@gmail.com.
authors.forename: S
authors.initials: S
authors.lastname: Sarveswari
authors.affiliation: Centre for Organic and Medicinal Chemistry, VIT University, Vellore 632014, India.
authors.forename: A
authors.initials: A
authors.lastname: Srikanth
authors.affiliation: Division of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, SE-10691 Stockholm, Sweden.
authors.forename: N Arul
authors.initials: NA
authors.lastname: Murugan
authors.affiliation: Centre for Organic and Medicinal Chemistry, VIT University, Vellore 632014, India.
authors.forename: V
authors.initials: V
authors.lastname: Vijayakumar
authors.affiliation: Department of Chemistry, Keene State College, 229 Main Street, Keene, NH 03435-2001, United States.
authors.forename: Jerry P
authors.initials: JP
authors.lastname: Jasinski
authors.affiliation: Department of Chemistry, Keene State College, 229 Main Street, Keene, NH 03435-2001, United States.
authors.forename: Hanna C
authors.initials: HC
authors.lastname: Beauchesne
authors.affiliation: Department of Chemistry, Keene State College, 229 Main Street, Keene, NH 03435-2001, United States.
authors.forename: Ethan E
authors.initials: EE
authors.lastname: Jarvis
mesh_terms: D003460:Crystallization; D004583:Electrons; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D015363:Quinolones / Q000138:chemical synthesis* / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D014961:X-Ray Diffraction
chemical_list: D015363:Quinolones
keywords: Chalcones; DFT studies; Linear and non-linear optical properties; Single crystal X-ray studies; Spectral characterization; Synthesis