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 NH<sub>2</sub> 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.
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