Title
1-Alkyl-1-methylpiperazine-1,4-diium salts : synthetic, acid-base, XRD-analytical, FT-IR, FT-Raman spectral and quantum chemical study 1-Alkyl-1-methylpiperazine-1,4-diium salts : synthetic, acid-base, XRD-analytical, FT-IR, FT-Raman spectral and quantum chemical study
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Amsterdam ,
Subject
Chemistry
Source (journal)
Journal of molecular structure. - Amsterdam
Volume/pages
1094(2015) , p. 210-236
ISSN
0022-2860
ISI
000355714800023
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
We report the preparation and results of vibrational spectral analysis, which were obtained using both FT-IR and FT-Raman spectroscopy, for three 1-alkyl-1-methylpiperazine-1,4-diium salts (AMPSs), where alkyl is benzyl 4a, n-octadecyl 4b, and methyl 4c, respectively. These were prepared by multistep synthesis from piperazine. The acid base study of AMPSs was performed and corresponding acid base constants were obtained. Single crystals of AMPSs suitable for XRD-analysis were obtained and analyzed. The complete vibrational assignments of wavenumbers were made on the basis of a potential energy distribution. The HOMO and LUMO analysis was used to determine the charge transfer within the molecules. The calculated first hyperpolarizabilities of AMPSs 4a-4c are 48.34, 57.77 and 123.41 times that of urea. As can be seen from the MEP plots, the negative electrostatic potential regions are mainly localized over the chlorine and oxygen atoms for compounds 4a and 4b and chlorine and iodine atoms of compound 4c, and are possible sites for electrophilic attack. (C) 2015 Elsevier B.V. All rights reserved.
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