Abstract
MNDO-PM3 and AMI quantum chemical calculations of the molecular structure of N,N’-diphenylguanidine (DPG) prove that the molecule preferably exists as an asymmetric tautomer with a basic center C=N-. IR and UV spectral data, dipole moments, and average molecular weights of DPG solutions in nonpolar and low-polar solvents confirm the results of calculations, indicating formation of hydrogenbonded cyclic self-associates of DPG in solution.
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Translated fromZhurnal Struktumoi Khimii, Vol. 39, No. 4, pp. 618–625, July–August, 1998.
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Bocharov, V.N., Bureiko, S.F., Koll, A. et al. Quantum chemical calculations of the molecular structure of diphenylguanidine and experimental studies of its tautomerism in solution. Found Phys Lett 15, 502–507 (2002). https://doi.org/10.1007/BF02701379
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DOI: https://doi.org/10.1007/BF02701379