title: Spectral and computational studies in substituted pyrrolyl styryl ketones--assessment of substituent effects.
abstract: A series of newly synthesized potent bioactive 2-pyrrolyl styryl ketone derivatives were characterized by spectral techniques. The effect of substituent on the absorption maximum, IR stretching frequencies and NMR chemical shifts were investigated. DFT calculations were made to calculate HOMO-LUMO energies and natural bond orbital analysis [NBO]. The electric dipole moment (μ) and the hyperpolarisability (β) of the investigated molecules have also been studied and found that these synthesized molecules exhibits microscopic non-linear optical (NLO) behavior with non-zero tensor components.
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamilnadu, India. Electronic address: chemrajalaksmi@gmail.com.
authors.forename: R
authors.initials: R
authors.lastname: Rajalakshmi
authors.forename: D
authors.initials: D
authors.lastname: Chinnaraja
authors.forename: J
authors.initials: J
authors.lastname: Jayabharathi
mesh_terms: D003198:Computer Simulation; D007659:Ketones / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008956:Models, Chemical; D011758:Pyrroles / Q000737:chemistry*; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013343:Styrenes / Q000737:chemistry*
chemical_list: D007659:Ketones; D011758:Pyrroles; D013343:Styrenes
keywords: HOMO–LUMO; IR; NLO; NMR; UV