Computational and Spectral Means for Characterizing the Intermolecular Interactions in Solutions and for Estimating Excited State Dipole Moment of Solute

Autor: Dana Ortansa Dorohoi, Dorina Emilia Creanga, Dan Gheorghe Dimitriu, Ana Cezarina Morosanu, Antonina Gritco-Todirascu, Gabriel Grigore Mariciuc, Nicoleta Puica Melniciuc, Elena Ardelean, Corina Cheptea
Jazyk: angličtina
Rok vydání: 2020
Předmět:
Zdroj: Symmetry, Vol 12, Iss 8, p 1299 (2020)
Druh dokumentu: article
ISSN: 12081299
2073-8994
DOI: 10.3390/sym12081299
Popis: The results obtained both in quantum chemical computation and in solvatochromic study of pyridinium di-carbethoxy methylid (PCCM) are correlated in order to estimate the electric dipole moment in the excited state of this molecule. This estimation is made by a variational method in the hypothesis that the molecular polarizability does not change in time of the absorption process. Ternary solutions of PCCM in protic binary solvents are used here, both establishing the contribution of each type of interaction to the spectral shift and to characterize the composition of the first solvation shell of PCCM. Results are compared with those obtained before for other binary solvents. The difference between the interaction energies in molecular pairs of PCCM-active solvent and PCCM-less active solvent was also estimated based on the cell statistical model of the ternary solutions.
Databáze: Directory of Open Access Journals
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