title: Spectroscopic (FT-IR, FT-Raman, and UV-visible) and quantum chemical studies on molecular geometry, Frontier molecular orbitals, NBO, NLO and thermodynamic properties of 1-acetylindole.
abstract: Quantum chemical calculations of ground state energy, geometrical structure and vibrational wavenumbers of 1-acetylindole were carried out using density functional (DFT/B3LYP) method with 6-311++G(d,p) basis set. The FT-IR and FT-Raman spectra were recorded in the condensed state. The fundamental vibrational wavenumbers were calculated and a good correlation between experimental and scaled calculated wavenumbers has been accomplished. Electric dipole moment, polarizability and first static hyperpolarizability values of 1-acetylindole have been calculated at the same level of theory and basis set. The results show that the 1-acetylindole molecule possesses nonlinear optical (NLO) behavior with non-zero values. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. UV-Visible spectrum of the molecule was recorded in the region 200-500nm and the electronic properties like HOMO and LUMO energies and composition were obtained using TD-DFT method. The calculated energies and oscillator strengths are in good correspondence with the experimental data. The thermodynamic properties of the compound under investigation were calculated at different temperatures.
authors.affiliation: Department of Physics, University of Lucknow, 226007 Lucknow, India.
authors.forename: Vikas K
authors.initials: VK
authors.lastname: Shukla
authors.affiliation: Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.
authors.forename: Ebtehal S
authors.initials: ES
authors.lastname: Al-Abdullah
authors.affiliation: Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia; King Abdullah Institute of Nanotechnology (KAIN), King Saud University, Riyadh 11451, Saudi Arabia.
authors.forename: Ali A
authors.initials: AA
authors.lastname: El-Emam
authors.affiliation: Department of Physics, University of Lucknow, 226007 Lucknow, India.
authors.forename: Alok K
authors.initials: AK
authors.lastname: Sachan
authors.affiliation: Department of Physics, University of Lucknow, 226007 Lucknow, India.
authors.forename: Shilendra K
authors.initials: SK
authors.lastname: Pathak
authors.affiliation: Department of Physics, University of Lucknow, 226007 Lucknow, India.
authors.forename: Amarendra
authors.initials: A
authors.lastname: Kumar
authors.affiliation: Department of Physics, University of Lucknow, 226007 Lucknow, India.
authors.forename: Onkar
authors.initials: O
authors.lastname: Prasad
authors.affiliation: Department of Chemistry, University of Lucknow, 226007 Lucknow, India.
authors.forename: Abha
authors.initials: A
authors.lastname: Bishnoi
authors.affiliation: Department of Physics, University of Lucknow, 226007 Lucknow, India. Electronic address: sinhaleena27@gmail.com.
authors.forename: Leena
authors.initials: L
authors.lastname: Sinha
mesh_terms: D007211:Indoles / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics
chemical_list: D007211:Indoles; C531932:3-acetylindole
keywords: 1-Acetylindole; NBO; TD-DFT; Vibrational analysis