Title Spectroscopic investigations and computational study of 4-(3-bromopropyl)-4-azatricyclo [$5.2.2.0^{2,6}$]undecane-3,5,8-trione Author Varghese, Hema Tresa Panicker, C. Yohannan Pillai, K. Madhusoodanan Sheena, Mary Y. Raju, K. Manojkumar, T.K. Bielenica, Anna Van Alsenoy, Christian Faculty/Department Faculty of Sciences. Chemistry Publication type article Publication 2010 Oxford , 2010 Subject Chemistry Source (journal) Spectrochimica acta: part A: molecular and biomolecular spectroscopy. - Oxford Volume/pages 76(2010) :5 , p. 513-522 ISSN 1386-1425 ISI 000279497500014 Carrier E Target language English (eng) Full text (Publishers DOI) Affiliation University of Antwerp Abstract Fourier-transform (FT)-Raman and FT-infrared spectrum of 4-(3-bromopropyl)-4-azatricyclo [5.2.2.02,6]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 π-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 28732000 cm−1. Optimized geometrical parameters of the compound are in agreement with similar reported structures. E-info http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000279497500014&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000279497500014&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000279497500014&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Handle