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Association of diphenylguanidine molecules and quntum-chemical calculations of the structure of its cyclic dimers.
Autorzy
Rok wydania
2002
Czasopismo
Journal of Structural Chemistry
Numer woluminu
43
Strony
412-422
DOI
10.1023/A:1020328830536
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The frequencies and intensities of the two tautomeric structures of the N,\(N'\)-diphenylguanidine monomer and its hydrogen-bonded cyclic dimers were calculated for structure elucidation of the monomer and dimer forms of this compound and identification of the stretching vibration band νNH of this molecule in solution. Ab initio HF/3-21G and B3LYP/6-31G(d,p) calculations of DPG monomers and cyclic associates suggest that the asymmetric tautomer is dominant, proving that the dimer structures with two C=(Ph)N...H–NPh hydrogen bonds prevail in solution. An assignment of IR absorption frequencies of DPG in solution is suggested.
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