Vibrational and DFT analysis of perfluoro-o-phenylenemercury compounds

被引：0
|
作者：
Diana, Eliano [1 ]
Marchese, Edoardo [2 ]
机构：
[1] Univ Turin, Dipartimento Chim IFM, I-10125 Turin, Italy
[2] Univ Piemonte Orientale, Dipartimento Sci & Tecnol Avanzate, I-15121 Alessandria, Italy
来源：
JOURNAL OF ORGANOMETALLIC CHEMISTRY | 2010年 / 695卷 / 12-13期
关键词：
Perfluoro-o-phenylenemercury; DFT; Vibrational spectra; AB-INITIO; BENZENE;
D O I：
10.1016/j.jorganchem.2010.03.031
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Vibrational spectra (infrared and Raman) for perfluoro-o-phenylenemercury and 1,2-bis(chloromercurio) tetrafluorobenzene were recorded for the first time. A DFT computation was performed and vibrational modes assigned. The effect of basis set of mercury was evaluated. This has permitted to obtain a "fingerprint" scheme of the C6F4Hg2 unit, useful in the evaluation of intermolecular interaction of this family of compounds. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：1651 / 1656
页数：6
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