Preparation, NMR Spectroscopic, and ab Initio/DFT/GIAO-MP2 Studies of Halomethyl Cations1

• Published in: Journal of the American Chemical Society Vol. 118; no. 15; pp. 3580 - 3583
• Main Authors: Olah, George A, Rasul, Golam, Heiliger, Ludger, Prakash, G. K. Surya
• Format: Journal Article
• Language: English; Japanese
• Published: American Chemical Society 17.04.1996

A series of halomethyl cations was prepared and studied by 13C NMR spectroscopy. Their structures and 13C NMR chemical shifts were also calculated by ab initio/DFT/GIAO-MP2 methods. The δ13C of trihalomethyl cations CX3 + (X = Cl, Br, I) and dimethylhalocarbenium ions Me2CX+ (X = F, Cl, Br) correlat...