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

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

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 th...

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Bibliographic Details
Main Authors: 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
Format: Article
Language:English
Published: MDPI AG 2020-08-01
Series:Symmetry
Subjects:
pyridinium di-carbethoxy methylid
visible intramolecular charge transfer absorption band
excited state dipole moment
intermolecular interactions in binary and ternary solutions
energy in the molecular pairs
Online Access:https://www.mdpi.com/2073-8994/12/8/1299

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https://www.mdpi.com/2073-8994/12/8/1299

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