AB INITIO AND DFT CALCULATIONS FOR THE VIBRATIONAL FREQUENCIES AND BARRIER TO PLANARITY OF CYCLOPENTENE AND ITS DEUTERATED ISOTOPOMERS

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Title: AB INITIO AND DFT CALCULATIONS FOR THE VIBRATIONAL FREQUENCIES AND BARRIER TO PLANARITY OF CYCLOPENTENE AND ITS DEUTERATED ISOTOPOMERS
Creators: Al-Saadi, Abdulaziz; Laane, J.
Issue Date: 2005
Publisher: Ohio State University
Abstract: Ab initio and DFT calculations have been carried out for the cyclopentene molecule in order to analyze its structure and vibrational frequencies. The structure was calculated with MP2/6-311++G** and MP2/cc-pVTZ basis sets and these predicted puckering angles of $27.1^{irc}$ and $26.1^{irc}$, respectively, as compared to the experimental far-infrared value of $26^{irc}$. The barrier to planarity was calculated to be 247 cm$^{-1}$, slightly higher than the 233 cm$^{-1}$ far-infrared value. The calculated vibrational frequencies from DFT-B3LYP/cc-pVTZ were compared to the experimental values for the d$_{0}$, d$_{1}$, d$_{4}$, and d$_{8}$ isotopomers and several vibrational reassignments were made.
Description: Author Institution: Department of Chemistry, Texas A\&M University, College Station, TX 77843-3255
URI: http://hdl.handle.net/1811/30529
Other Identifiers: 2005-TB-09
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