Facilitation of the PED analysis of large molecules by using global coordinates

Michał H Jamróz; Sławomir Ostrowski; Jan Cz Dobrowolski

doi:10.1016/j.saa.2015.04.038

Facilitation of the PED analysis of large molecules by using global coordinates

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Oct 5:149:463-7. doi: 10.1016/j.saa.2015.04.038. Epub 2015 Apr 24.

Authors

Michał H Jamróz¹, Sławomir Ostrowski², Jan Cz Dobrowolski³

Affiliations

¹ Institute of Nuclear Chemistry and Technology, 03-195 Warsaw, Poland. Electronic address: micjam@wp.pl.
² Institute of Nuclear Chemistry and Technology, 03-195 Warsaw, Poland.
³ Institute of Nuclear Chemistry and Technology, 03-195 Warsaw, Poland; National Medicines Institute, 00-725 Warsaw, Poland.

PMID: 25978013
DOI: 10.1016/j.saa.2015.04.038

Abstract

Global coordinates have been found to be useful in the potential energy distribution (PED) analyses of the following large molecules: [13]-acene and [33]-helicene. The global coordinate is defined based on much distanced fragments of the analysed molecule, whereas so far, the coordinates used in the analysis were based on stretchings, bendings, or torsions of the adjacent atoms. It has been shown that the PED analyses performed using the global coordinate and the classical ones can lead to exactly the same PED contributions. The global coordinates may significantly improve the facility of the analysis of the vibrational spectra of large molecules.

Keywords: Acene; Global coordinate; Helicene; PED; VEDA.

Publication types

Research Support, Non-U.S. Gov't