Quantum chemical calculations of the molecular structure of diphenylguanidine and experimental studies of its tautomerism in solution |
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| Authors: | V N Bocharov S F Bureiko A Koll M Rospenk |
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| Institution: | (1) Institute of Physics, St. Petersburg State University, USSR;(2) Institute of Chemistry, Wroclaw University, Poland |
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| Abstract: | MNDO-PM3 and AM1 quantum chemical calculations of the molecular structure of N,N′-diphenyl-guanidine (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 hydrogen-bonded cyclic self-associates of DPG in solution.
Translated fromZhumal Strukturnoi Khimii, Vol. 39, No. 4, pp. 618–625, July–August, 1998. |
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