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Proceedings Paper

Association of diphenylguanidine molecules and quantum-chemical calculations of the structure of its cyclic dimers
Author(s): S. F. Bureiko; A. Koll; M. Przeslawska
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Paper Abstract

Quantum chemical calculations of N,N'-diphenylguanidine (DPhG) molecule by the semiempirical MNDO-PM3 and AMI methods, ab initio HF/3-21G method and DFT B3LYP/6-3 1G(d,p) method give the arguments in favour of existence of this molecule as the asymmetric tautomer with the C=N- basic centre and the proton-donor NH2 group. The results of JR and UV spectra, the dipole moments and the molecular weights determination of DPhG in low-polarity solvents support this conclusion and prove the formation of cyclic self-associates with two PhN-H...N(Ph)=C H-bonds in solutions. The predominant contribution of these dimers to self-association of DPhG in solution was supported also by the quantumchemical calculations.

Paper Details

Date Published: 20 July 2004
PDF: 10 pages
Proc. SPIE 5507, XVI International Conference on Spectroscopy of Molecules and Crystals, (20 July 2004); doi: 10.1117/12.569612
Show Author Affiliations
S. F. Bureiko, St. Petersburg State Univ. (Russia)
A. Koll, Wroclaw Univ. (Poland)
M. Przeslawska, Wroclaw Univ. (Poland)

Published in SPIE Proceedings Vol. 5507:
XVI International Conference on Spectroscopy of Molecules and Crystals
Galyna O. Puchkovska; Tatiana A. Gavrilko; Olexandr I. Lizengevich, Editor(s)

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