title: Vibrational spectroscopic and computational study of 1,7,8,9-Tetrachloro-4-(4-bromo-butyl)-10,10-dimethoxy-4-aza-tricyclo[5.2.1.0(2,6)] dec-8-ene-3,5-dione.
abstract: The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 1,7,8,9-Tetrachloro-4-(4-bromo-butyl)-10,10-dimethoxy-4-aza-tricyclo[5.2.1.0(2,6)] dec-8-ene-3,5-dione (TDAD) have been investigated experimentally and theoretically using Gaussian09 software package. Potential energy distribution of normal modes of vibrations was done using GAR2PED program. 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 infrared intensities and Raman activities are also reported. Mulliken's net charges have been calculated and compared with the atomic natural charges. First hyperpolarizability is calculated in order to find its role in non-liner optics. The calculated geometrical parameters 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 Van
authors: CV
authors: 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; D008968:Molecular Conformation; D066244:Proton Magnetic Resonance Spectroscopy; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration
chemical_list: D006575:Heterocyclic Compounds, 3-Ring; D007094:Imides
keywords: Azatricyclo; FT-IR; FT-Raman; Hyperpolarizability; PED