Computational and solvatochromic study of pyridinium-acetyl-benzoyl-methylid (PABM)

Ana Cezarina Morosanu; Antonina Gritco Todirascu; Dorina Emilia Creanga; Dana Ortansa Dorohoi

doi:10.1016/j.saa.2017.08.008

Computational and solvatochromic study of pyridinium-acetyl-benzoyl-methylid (PABM)

Spectrochim Acta A Mol Biomol Spectrosc. 2018 Jan 15:189:307-315. doi: 10.1016/j.saa.2017.08.008. Epub 2017 Aug 4.

Authors

Ana Cezarina Morosanu¹, Antonina Gritco Todirascu¹, Dorina Emilia Creanga¹, Dana Ortansa Dorohoi²

Affiliations

¹ Faculty of Physics, Alexandru Ioan Cuza University of Iasi, 11 Carol I Blvd., RO-700506, Iasi, Romania.
² Faculty of Physics, Alexandru Ioan Cuza University of Iasi, 11 Carol I Blvd., RO-700506, Iasi, Romania. Electronic address: ddorohoi@uaic.ro.

PMID: 28826106
DOI: 10.1016/j.saa.2017.08.008

Abstract

Pyridinium-acetyl-benzoyl-methylid is a cycloimmonium ylid studied here from structural and spectral point of view. Quantum mechanical analysis offers information about the most stable spatial structure, the electro-optical properties in the ground electronic state as well as the QSAR parameters of PABM. The solvatochromic study of the visible absorption band of PABM was made in order to establish the electro-optical features of the ylid in the excited electronic state and also to approximate the contribution of different types of intermolecular interactions in solutions with different solvents. The ternary solutions of PABM were used to estimate the difference between the interaction energies in molecular pairs of the types: ylid-inactive solvent and ylid-active solvent from interaction point of view.

Keywords: Dipole moment and polarizability in excited state of PABM; Pyridinium-acetyl-benzoyl-methylid (PABM); Quantum-mechanical analysis; Visible absorption band.