title: Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione by density functional methods.
abstract: The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione (TDPPAD) have been investigated experimentally and theoretically using Gaussian09 software package. Gauge-including atomic orbital (1)H NMR chemical shifts calculations were carried out and compared with experimental data. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. Molecular Electrostatic Potential was performed by the DFT method and the infrared and Raman intensities have also been reported. Mulliken's net charges have been calculated and compared with the atomic natural charges. Fist hyperpolarizability is calculated in order to find its role in non-liner optics. The calculated geometrical parameters (SDD) are in agreement with that of similar derivatives.
authors: Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India.
authors: R
authors: R
authors: Renjith
authors: Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
authors: Y Sheena
authors: YS
authors: Mary
authors: Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India. Electronic address: cyphyp@rediffmail.com.
authors: C Yohannan
authors: CY
authors: Panicker
authors: Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
authors: Hema Tresa
authors: HT
authors: Varghese
authors: Department of Medical Chemistry, Medical University of Warsaw, Oczki 3, 02-007 Warszawa, Poland.
authors: Magdalena
authors: M
authors: Pakosińska-Parys
authors: Department of Chemistry, University of Antwerp, B2610 Antwerp, Belgium.
authors: C
authors: C
authors: Van Alsenoy
authors: Indian Institute of Information Technology and Management-Kerala, Technopark Campus, Trivandrum, Kerala, India.
authors: T K
authors: TK
authors: Manojkumar
mesh_terms: D006575:Heterocyclic Compounds, 3-Ring / Q000737:chemistry*; D007094:Imides / Q000737:chemistry*; D008958:Models, Molecular; D066244:Proton Magnetic Resonance Spectroscopy; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D006575:Heterocyclic Compounds, 3-Ring; D007094:Imides
keywords: Azatricyclo; FT-IR; FT-Raman; Hyperpolarizability; PED