ANTONINA GRITCO TODIRASCU, CEZARINA MOROSANU, DOINA PARTENIE, DANA ORTANSA DOROHOI, DORINA CREANGA QUANTUM MECHANICAL AND SPECTRAL COMPARATIVE STUDY OF 1-P-NITRO-BENZOYL-BENZOQUINOLINIUM METHYLID AND 1-P-NITROBENZOYL-2,3-DICARBOMETHOXY-PYRROLO-<1,2A>-BENZOQUINOLINE The quantum mechanical and spectral study of two related compounds, namely, 1-p-nitro-benzoyl-benzoquinolinium methylid (BF1) and its cycloadduction derivative 1-p-nitro-benzoyl-2,3-dicarbomethoxy-pyrrolo-<1,2a>-benzoquinoline (BF2) was carried out. Some electro-optical parameters in ground state were estimated by ab initio method. The solvatochromic behavior of the visible spectrum absorption band of the studied molecules in solvents with different macroscopic electro-optical proprieties was analyzed in order to estimate some microscopic molecular parameters of BF1 and BF2 in the excited state. Thus it was evidenced that, by excitation, the increase of BF1dipole moment and electric polarizability occurred while for BF2 either the increase or the decrease of these two parameters was found. The study is of practical importance for further synthesis of new derived compounds with potential applications in life sciences.
Keywords: structural modeling, excited state dipole moment, excited state polarizability