DFT-PCM Studies of Solvent Effects on the Cross-Interaction Constants in Benzhydryl Cation and Anion Formation

The Hammett ρ+ and ρ- values have been determined by varying substituent Y‘ for a given Y in the benzhydryl cation and anion formation (YH4C6−C*H−C6H4Y‘ where C* is a cationic or an anionic center) at the RHF/3-21G*, RHF/6-31G*, RHF/6-31+G*, and B3LYP/6-31+G* levels. The failure of RHF theory in acc...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2005-03, Vol.109 (12), p.2978-2983
Hauptverfasser:	Kim, Chang Kon, Lee, Kyung A, Sohn, Chang Kook, Sung, Dae Dong, Oh, Hyuck Keun, Lee, Ikchoon
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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