Abstract
Pentane-3,3-d2, pentane-3-d, hexane-3-d, heptane-3-d and nonane-4-d were synthesized. Normal coordinate calculations of these molecules were carried out to show that the frequencies of the CDH rocking vibration are in the region 700 cm−1−650 cm−1 where protonated homologues are transparent. The frequencies were classified into three groups according to the conformation of the two bonds connected directly with the carbon atom in the CDH group. The enthalpy differences between the TG and TT types of the molecules were obtained from the temperature dependence of infrared spectra and found to be 580±20 cal mol−1.
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One of the referees kindly checked the frequencies of these molecules using a MVIB program. He indicated that the frequencies by MVIB are slightly higher (5—20 cm−1) than ours and agree better with the observed values. The authors gratefully acknowledge this comment.
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Oyama, To., Shiokawa, K. Conformational Enthalpy Difference of n-Alkanes. Polym J 15, 207–212 (1983). https://doi.org/10.1295/polymj.15.207
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DOI: https://doi.org/10.1295/polymj.15.207