Structural and substituent effects on the ketene infrared stretching frequency
نویسندگان
چکیده
منابع مشابه
Substituent effects on structural stability of formyl ketene and analysis of vibrational spectra of formyl haloketenes and formyl methylketene.
The conformational behavior and the structural stability of formyl fluoroketene, formyl chloroketene and formyl methylketene were investigated by utilizing quantum mechanical DFT calculations at B3LYP/6-31I + + G** and ab initio calculations at MP2/6-311 + + G** levels. The three molecules were predicted to have a planar s-cis<-->s-trans conformational equilibrium. From the calculations, the di...
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ژورنال
عنوان ژورنال: Canadian Journal of Chemistry
سال: 1994
ISSN: 0008-4042,1480-3291
DOI: 10.1139/v94-115