Statistical properties of spectra of chloronaphthalenes
Bielinska-Waz D, Waz P, Clark T, Puzyn T, Peplowski L, Nowak W (2013)
Publication Status: Published
Publication Type: Journal article
Publication year: 2013
Journal
Publisher: Springer Verlag (Germany)
Book Volume: 51
Pages Range: 857-867
Journal Issue: 3
DOI: 10.1007/s10910-012-0117-4
Abstract
We introduce spectral density distribution moments as molecular descriptors. We demonstrate that these descriptors correctly represent the molecular structure. To prove the correctness of the new descriptors, we consider the IR spectra of 76 chloronaphthalenes. We show that the consecutive substitutions of the hydrogen atoms by the chlorine atoms are reflected by a regular behavior of the descriptors and, consequently, that the descriptors may be used to construct classification diagrams. The diagrams allow for a clear distinction between the compounds containing different numbers of the substituents. In the diagrams, symbols corresponding to the isomers with a given number of chlorine atoms nearly overlap and form clusters. The clusters corresponding to different numbers of chlorine atoms are well separated and distributed in a regular way. The same kind of analysis we also use as a tool for checking the correctness of the calculated spectra.
Authors with CRIS profile
Involved external institutions
Nicolaus Copernicus University (NCU) / Uniwersytet Mikołaja Kopernika w Toruniu (UMK)
Poland (PL)
University of Gdańsk / Uniwersytet Gdański
Poland (PL)
Poland (PL)
University of Gdańsk / Uniwersytet Gdański
Poland (PL)
How to cite
APA:
Bielinska-Waz, D., Waz, P., Clark, T., Puzyn, T., Peplowski, L., & Nowak, W. (2013). Statistical properties of spectra of chloronaphthalenes. Journal of Mathematical Chemistry, 51(3), 857-867. https://dx.doi.org/10.1007/s10910-012-0117-4
MLA:
Bielinska-Waz, Dorota, et al. "Statistical properties of spectra of chloronaphthalenes." Journal of Mathematical Chemistry 51.3 (2013): 857-867.
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