title: The effects of electronegative substituent atoms on structural, vibrational, electronic and NLO properties of some 4-nitrostilbene derivates.
abstract: Organic compounds which have one or more aromatic systems in conjugated positions show charge transfer interactions which are responsible for the non-linear properties of the compounds. A conjugated π electron system enables a pathway for the entire length of conjugation under the perturbation of an external electric field. When electron donating and withdrawing moieties are located at terminal position of conjugated backbone, nonlinear optical (NLO) properties have been increased significantly which involve the correlated and high delocalized π electron states. Recently synthesized organic complexes, 1-(4-fluorostyryl)-4-nitrostilbene (1), 4-Chloro 4-nitrostilbene (2), 4-Bromo 4-nitrostilbene (3) and 4-Iodo 4-nitrostilbene (4), were simulated using density functional theory (DFT). Based on the optimized geometries, spectroscopic and NLO properties of these complexes were discussed as compared with each other.
authors.affiliation: Sakarya University, Arts and Sciences Faculty, Department of Physics, 54187 Sakarya, Turkey. Electronic address: omertamer@sakarya.edu.tr.
authors.forename: Ömer
authors.initials: Ö
authors.lastname: Tamer
authors.affiliation: Sakarya University, Arts and Sciences Faculty, Department of Physics, 54187 Sakarya, Turkey.
authors.forename: Davut
authors.initials: D
authors.lastname: Avcı
authors.affiliation: Sakarya University, Arts and Sciences Faculty, Department of Physics, 54187 Sakarya, Turkey.
authors.forename: Yusuf
authors.initials: Y
authors.lastname: Atalay
mesh_terms: D004583:Electrons; D054879:Halogenation; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D009574:Nitro Compounds / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013267:Stilbenes / Q000737:chemistry*
chemical_list: D009574:Nitro Compounds; D013267:Stilbenes
keywords: 4-Nitrostilbene; DFT; Electronic properties; Halogen atoms; IR; NLO analysis