Vibrational spectroscopy of 3,4-difluorocyclobutenes:: cis-d0, trans-d0 and trans-d4 species

被引：4

作者：

Craig, NC ^{[1
]}

Brickey, TW ^{[1
]}

Lingenfelter, PT ^{[1
]}

Osmani, AS ^{[1
]}

Rathore, MO ^{[1
]}

Pearson, A ^{[1
]}

机构：

[1] Oberlin Coll, Dept Chem, Oberlin, OH 44074 USA

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2005年 / 61卷 / 07期

基金：

美国国家科学基金会;

关键词：

infrared spectra; Raman spectra; DFT predictions of frequencies and intensities; vibrational fundamentals; blue-shifted CH-stretching frequencies; fluorocarbons;

D O I：

10.1016/j.saa.2004.11.062

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

Infrared and Raman spectra were recorded for cis-3,4-difluorocyclobutene (cDFCB) and tratis-3,4-difluorocyclobutene-d(4). Unscaled density functional theory (DFT) calculations of frequencies and intensities at the B3LYP/6-311++G(d,p) level supported the complete assignment of the vibrational fundamentals. The previous assignment of fundamentals of trans-3,4-difluorocyclobutene was revised. An unusual blue shift occurs for the methylenic CH-stretching frequencies of cis-3,4-difluorocyclobutene in going from the gas phase to the liquid phase. This hydrogen bond effect is related to similar observations recently reported and interpreted. The blue shift does not occur for the vinylic C-H bonds of the cis isomer and does not occur for either type of C-H bond in the trans isomer. (c) 2004 Elsevier B.V All rights reserved.

引用

页码：1571 / 1583

页数：13

共 19 条

[1] UNTERSUCHUNGEN IN DER CYCLOBUTANREIHE .11. UBER DIE STEREOISOMEREN CYCLOOCTATETRAEN-DICHLORIDE UND DAS CIS-3.4-DICHLOR-CYCLOBUTEN [J].