Molecular structure, vibrational spectral assignments (FT-IR and FT-Raman), UV-Vis, NMR, NBO, HOMO-LUMO and NLO properties of 3t-pentyl-2r,6c-diphenylpiperidin-4-one picrate based on DFT calculations
作者： S. Savithiri , M. Arockia doss , G. Rajarajan , V. Thanikachalam
DOI: 10.1016/J.MOLSTRUC.2015.10.063
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摘要: Abstract The FT-IR and FT-Raman spectra were recorded for title compound 3t-pentyl-2r,6c-diphenylpiperidin-4-one picrate (3-PDPPP) the data compared with theoretical values. stability of molecule due to hyper-conjugative interaction charge delocalization was studied by NBO analysis. UV–Vis spectral calculated using DFT method correlated experimental HOMO LUMO energies revealed that transfer occurs within Mulliken charges also obtained. Molecular electrostatic potential (MEP) analyses performed predict reactive sites molecule. first hyperpolarizabilty is high suggesting an extended π-electron over picryl ring piperidone moiety which responsible nonlinear optical property 1H 13C NMR chemical shifts Gauge independent atomic orbital (GIAO) results. thermodynamic properties at different temperatures have been determined correlations between heat capacity, entropy, enthalpy temperature done.
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