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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.
Renjith R, Mary YS, Panicker CY, Varghese HT, Pakosińska-Parys M, Van Alsenoy C, Manojkumar TK. Renjith R, et al. Among authors: mary ys. Spectrochim Acta A Mol Biomol Spectrosc. 2014 Apr 24;124:500-13. doi: 10.1016/j.saa.2014.01.045. Epub 2014 Jan 21. Spectrochim Acta A Mol Biomol Spectrosc. 2014. PMID: 24508888
Quantum chemical DFT study of 4-azatricyclo [5.2.2.0(2,6)] undecane-3,5,8-trione.
Panicker CY, Varghese HT, Pillai KM, Mary YS, Raju K, Manojkumar TK, Bielenica A, Van Alsenoy C. Panicker CY, et al. Among authors: mary ys. Spectrochim Acta A Mol Biomol Spectrosc. 2010 May;75(5):1559-65. doi: 10.1016/j.saa.2010.02.017. Epub 2010 Feb 23. Spectrochim Acta A Mol Biomol Spectrosc. 2010. PMID: 20226726
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