Association of diphenylguanidine and quantum-chemical calculations of the structure of its cyclic dimers

被引:10
作者
Bureiko, SF [1 ]
Koll, A
Przeslawska, M
机构
[1] St Petersburg State Univ, Sci Res Inst Phys, St Petersburg, Russia
[2] Univ Wroclaw, Inst Chem, PL-50138 Wroclaw, Poland
关键词
D O I
10.1023/A:1020328830536
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
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 vNH of this molecule in solution. Ab initio HF/3-21G and B3LYP/6-31G(dp) 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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收藏
页码:412 / 422
页数:11
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