Association of diphenylguanidine molecules and quantum-chemical calculations of the structure of its cyclic dimers

S. F. Bureiko; A. Koll; M. Przeslawska

doi:10.1117/12.569612

20 July 2004 Association of diphenylguanidine molecules and quantum-chemical calculations of the structure of its cyclic dimers

S. F. Bureiko, A. Koll, M. Przeslawska

Author Affiliations +

Proceedings Volume 5507, XVI International Conference on Spectroscopy of Molecules and Crystals; (2004) https://doi.org/10.1117/12.569612
Event: XVI International Conference on Spectroscopy of Molecules and Crystals, 2003, Sevastopol, Ukraine

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.

Citation Download Citation

S. F. Bureiko, A. Koll, and M. Przeslawska "Association of diphenylguanidine molecules and quantum-chemical calculations of the structure of its cyclic dimers", Proc. SPIE 5507, XVI International Conference on Spectroscopy of Molecules and Crystals, (20 July 2004); https://doi.org/10.1117/12.569612

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