title: Spectroscopic investigations and computational study of 4-(3-bromopropyl)-4-azatricyclo [5.2.2.0(2,6)]undecane-3,5,8-trione.
abstract: Fourier-transform (FT)-Raman and FT-infrared spectrum of 4-(3-bromopropyl)-4-azatricyclo [5.2.2.0(2,6)]undecane-3,5,8-trione were recorded and analyzed. The vibrational wavenumbers were examined theoretically using the Gaussian03 set of quantum chemistry codes, and the normal modes were assigned by potential energy distribution (PED) calculations. The first hyperpolarizability, predicted infrared intensities and Raman activities are reported. The calculated first hyperpolarizability is comparable with reported values of similar structures which makes this compound an attractive object for future studies of nonlinear optics. The calculated first hyperpolarizability was found to be very high and it is due to the pi-electron cloud movement from donor to acceptor which makes the molecule highly polarized and the intermolecular charge transfer interaction which is justified by the FT-IR spectrum due to the presence of strong broad bands in the region 2873-2000cm(-1). Optimized geometrical parameters of the compound are in agreement with similar reported structures.
authors.affiliation: Department of Physics, Fatima Mata National College, Kollam 691001, Kerala, India. h_varghese@rediffmail.com
authors.forename: Hema Tresa
authors.initials: HT
authors.lastname: Varghese
authors.forename: C Yohannan
authors.initials: CY
authors.lastname: Panicker
authors.forename: K Madhusoodanan
authors.initials: KM
authors.lastname: Pillai
authors.forename: Mary Y
authors.initials: MY
authors.lastname: Sheena
authors.forename: K
authors.initials: K
authors.lastname: Raju
authors.forename: T K
authors.initials: TK
authors.lastname: Manojkumar
authors.forename: Anna
authors.initials: A
authors.lastname: Bielenica
authors.forename: Christian
authors.initials: C
authors.lastname: Van Alsenoy
mesh_terms: D000473:Alkanes / Q000737:chemistry*; D003198:Computer Simulation; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*; D013059:Spectrum Analysis, Raman / Q000379:methods*; D014732:Vibration
chemical_list: D000473:Alkanes; C022884:undecane