title: Synthesis, computational and spectroscopic analysis on (E)-(4-(2-(benzo[d]thiazol-2-yl)hydrazono)-3-methyl-2,6-diphenylpiperidine-1-yl)(phenyl)methanone using DFT approach.
abstract: (E)-(4-(2-(benzo[d]thiazol-2-yl)hydrazono)-3-methyl-2,6-diphenylpiperidin-1-yl)(phenyl)methanone [EPHDPM] and its derivatives were synthesized and characterized by FT-IR, (1)H NMR, (13)C NMR and elemental analysis. The target compound [EPHDPM] was computed using density functional theory (DFT) method. The ground-state molecular geometry and vibrational frequencies were calculated by using B3LYP/6-31G (d,p) level of theory. The experimentally observed FT-IR and FT-Raman bands were assigned to different normal modes of the molecule. The stability and charge delocalization of the molecule were also studied by natural bond orbital (NBO) analysis. The HOMO-LUMO energies describe the charge transfer takes place within the molecule. Molecular electrostatic potential has been analyzed. The reported EPHDPM molecule used as a potential NLO material since it has high μβ0 value. Thermodynamic parameter like entropy and enthalpy are calculated and these values are increased with increasing the temperature due to the enhancement of vibrational intensities.
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamil Nadu, India.
authors.forename: D
authors.initials: D
authors.lastname: Rajaraman
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamil Nadu, India.
authors.forename: G
authors.initials: G
authors.lastname: Sundararajan
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamil Nadu, India.
authors.forename: A
authors.initials: A
authors.lastname: Kamaraj
authors.affiliation: Department of Physics, Annamalai University, Annamalainagar 608 002, Tamil Nadu, India.
authors.forename: H
authors.initials: H
authors.lastname: Saleem
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamil Nadu, India. Electronic address: krishnasamybala56@gmail.com.
authors.forename: K
authors.initials: K
authors.lastname: Krishnasamy
mesh_terms: D019277:Entropy; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D010880:Piperidines / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman / Q000379:methods*; D055672:Static Electricity; D013816:Thermodynamics; D013844:Thiazoles / Q000737:chemistry*; D014732:Vibration
chemical_list: C000610431:(E)-(4-(2-(benzo(d)thiazol-2-yl)hydrazono)-3-methyl-2,6-diphenylpiperidine-1-yl)(phenyl)methanone; D010880:Piperidines; D013844:Thiazoles
keywords: EPHDPM; FT-IR; FT-Raman; HOMO–LUMO; NBO; TED