High-resolution infrared spectra of the two nonpolar isomers of 1,4-difluorobutadiene

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• 作者：Norman C. Craig ; Michael C. Moore ; Chistopher F. Neese ; David C. Oertel ; Laura Pedraza ; Tony Masiello
• 关键词：1 ; 4-Difluorobutadiene isomers ; High-resolution ; Infrared ; Rotational analysis ; Rotational constants
• 刊名：Journal of Molecular Spectroscopy
• 出版年：2009
• 出版时间：March 2009
• 年：2009
• 卷：254
• 期：1
• 页码：39-46
• 全文大小：887 K

文摘

High-resolution (0.0013 cm⁻¹) infrared spectra have been recorded for trans,trans-1,4-difluorobutadiene (ttDFBD) and cis,cis-1,4-difluorobutadiene (ccDFBD). The rotational structure in two C-type bands (ν₁₀ and ν₁₂) and one A-type band (ν₂₂) for ttDFBD and in two C-type bands (ν₁₁ and ν₁₂) for ccDFBD has been analyzed. Ground state and upper state rotational constants, except for ν₁₀ of ttDFBD, have been fitted. Band centers are 934.1 cm⁻¹ (ν₁₀), 227.985 cm⁻¹ (ν₁₂), and 1087.919 cm⁻¹ (ν₂₂) for ttDFBD. Band centers are 762.891 cm⁻¹ (ν₁₁) and 327.497 cm⁻¹ (ν₁₂) for ccDFBD. The small inertial defects in the ground state confirm that both isomers are planar. Obtaining the ground state rotational constants for the two isomers of DFBD is a first step toward determining their semi-experimental equilibrium structures.