title: Synthesis, spectral, thermal, optical and theoretical studies of (2E,6E)-2-benzylidene-6-(4-methoxybenzylidene)cyclohexanone.
abstract: Single crystals of (2E,6E)-2-benzylidine-6-(4-methoxybenzylidine)cyclohexanone are grown by slow evaporation of ethanolic solution at room temperature. The characteristic functional groups present in the molecule are confirmed by Fourier transform infrared and Fourier transform Raman analyses. The scanning electron microscopy study reveals the surface morphology of the material. Thermogravimetric/differential thermal analysis study reveals the purity of the material and the crystal is transparent in the visible region having a lower optical cut-off at ∼487nm. The second harmonic generation efficiency of as-grown material is estimated by Kurtz and Perry technique. Optimized geometry has been derived using Hartree-Fock calculations performed at the level 6-31G (d,p) and the first-order molecular hyperpolarizability (β) is estimated. The specimen is further characterized by nuclear magnetic resonance spectroscopy.
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamilnadu, India.
authors.forename: V
authors.initials: V
authors.lastname: Meenatchi
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamilnadu, India.
authors.forename: K
authors.initials: K
authors.lastname: Muthu
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamilnadu, India.
authors.forename: M
authors.initials: M
authors.lastname: Rajasekar
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamilnadu, India. Electronic address: meenas1957@gmail.com.
authors.forename: Sp
authors.initials: S
authors.lastname: Meenakshisundaram
mesh_terms: D001597:Benzylidene Compounds / Q000138:chemical synthesis / Q000737:chemistry*; D003460:Crystallization; D003512:Cyclohexanones / Q000138:chemical synthesis / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D017550:Spectroscopy, Fourier Transform Infrared; D013818:Thermogravimetry
chemical_list: D001597:Benzylidene Compounds; D003512:Cyclohexanones; C036468:cyclohexanone
keywords: Chalcone; FT-IR; First-order molecular hyperpolarizability; Nuclear magnetic resonance spectroscopy; Theoretical studies