Computational and Spectral Means for Characterizing the Intermolecular Interactions in Solutions and for Estimating Excited State Dipole Moment of Solute
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
Affiliations
Dana Ortansa Dorohoi
Faculty of Physics, Alexandru Ioan Cuza University, 11 Carol I Blvd., RO-700506 Iasi, Romania
Dorina Emilia Creanga
Faculty of Physics, Alexandru Ioan Cuza University, 11 Carol I Blvd., RO-700506 Iasi, Romania
Dan Gheorghe Dimitriu
Faculty of Physics, Alexandru Ioan Cuza University, 11 Carol I Blvd., RO-700506 Iasi, Romania
Ana Cezarina Morosanu
Faculty of Physics, Alexandru Ioan Cuza University, 11 Carol I Blvd., RO-700506 Iasi, Romania
Antonina Gritco-Todirascu
Faculty of Physics, Alexandru Ioan Cuza University, 11 Carol I Blvd., RO-700506 Iasi, Romania
Gabriel Grigore Mariciuc
Faculty of General Medicine, Gr. T. Popa University of Medicine and Pharmacy, 16 Universității Street, RO-700115 Iasi, Romania
Nicoleta Puica Melniciuc
Faculty of Orthodox Theology, Alexandru Ioan Cuza University, 6 Closca Street, RO-700066 Iasi, Romania
Elena Ardelean
Faculty of Orthodox Theology, Alexandru Ioan Cuza University, 6 Closca Street, RO-700066 Iasi, Romania
Corina Cheptea
Faculty of Biomedical Sciences, Gr. T. Popa University of Medicine and Pharmacy, 9-13 M. Kogalniceanu Street, RO-700454 Iasi, Romania
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.
