Spectroscopic and theoretical study on organic donors: DIET, DIEDO, and DIETS
作者： A. Łapiński , L. Ouahab , T. Imakubo
DOI: 10.1016/J.VIBSPEC.2009.09.007
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摘要: Abstract The comparative analysis of IR and Raman spectra three unsymmetrical donors in solid state was carried out. harmonic vibrational frequencies, infrared intensities, scattering activities were calculated at the B3LYP/3-21G* theory level restricted unrestricted models for neutral molecules cations, respectively. For predicted spectra, a potential energy distribution (PED) normal modes also calculated. Solid-state electronic (UV–vis) investigated. excited states DIET, DIEDO, DIETS have been determined using time-dependent density functional (TD-DFT). character first 30 singlet–singlet transitions
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