Theoretical study on the RXeXeR′ species

✍ Scribed by Guoqun Liu; Hui Li; Xianxi Zhang; Wangxi Zhang

• Book ID: 104016727
• Publisher: Elsevier
• Year: 2011
• Tongue: English
• Weight: 612 KB
• Volume: 963
• Category: Article
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2010.11.005

✦ Synopsis

DFT) calculations M06-2X functional a b s t r a c t

The RXeXeR 0 species were investigated at the MP2, M06-2X, and B3LYP levels of theory. The stability of these species predicted by the M06-2X functional is the same as that predicted by the B3LYP functional but differs considerably from that predicted by the MP2 method. Ten RXeXeR 0 species, such as C 6 H 5 XeXeF, CH 3 XeXeF, p-NH 2 -C 6 H 4 XeXeF, SiH 3 XeXeF, and CH 3 XeXeCl, were predicted stable at all the three theoretical levels. All these 10 RXeXeR 0 species have a dipole moment larger than 13 D. In these molecules, R is an electron-donating group while R 0 is an electron-withdrawing group.