Molecular structure and association of diphenylguanidine in solution

✍ Scribed by Aleksander Koll; Maria Rospenk; Serguei F. Bureiko; Vladimir N. Bocharov

• Book ID: 102659341
• Publisher: John Wiley and Sons
• Year: 1996
• Tongue: English
• Weight: 795 KB
• Volume: 9
• Category: Article
• ISSN: 0894-3230
• DOI: 10.1002/(sici)1099-1395(199607)9:7<487::aid-poc805>3.0.co;2-5

✦ Synopsis

An experimental and theoretical study of the structure and aggregation of diphenylguanidine (DPhG) in nonpolar and low-polarity solvents (CCI,, c6H6, C2HCI, and CHCIJ was performed. Dipole moments, IR spectra and average molecular weight measurements as a function of concentration demonstrate that DPhG is strongly associated in the solvents studied. The dimerization constant in CCI, is 192 i 7 dm'mol-I. Experimental results and a theoretical discussion on the basis of MNDO-PM3 and -AM1 methods show that in low-polarity solvents DPhG exists in the form of an asymmetric tautomer, the same as was found in the solid-state structure.