Quantum chemical calculations of the molecular structure of diphenylguanidine and experimental studies of its tautomerism in solution

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 nonpol...

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Published inJournal of structural chemistry Vol. 39; no. 4; pp. 502 - 507
Main Authors Bocharov, V. N., Bureiko, S. F., Koll, A., Rospenk, M.
Format Journal Article
LanguageEnglish
Published New York Springer Nature B.V 01.07.1998
Subjects
Dipole moments
Hydrogen bonding
Mathematical analysis
Molecular structure
Quantum chemistry
Tautomers
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Summary: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.
ISSN:0022-4766
1573-8779
DOI:10.1007/BF02903623