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

被引：7

作者：

Bocharov, VN ^{[1
]}

Bureiko, SF

Koll, K

Rospenk, M

机构：

[1] St Petersburg State Univ, Inst Phys, St Petersburg 199034, Russia

[2] Univ Wroclaw, Inst Chem, PL-50138 Wroclaw, Poland

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 1998年 / 39卷 / 04期

关键词：

D O I：

10.1007/BF02903623

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

MNDO-PM3 and AM1 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 hydrogen-bonded cyclic self-associates of DPG in solution.

引用

页码：502 / 507

页数：6

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