CONFORMATION OF METHANOL FROM INFRARED DATA

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1973

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Ohio State University

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A vibrational analysis based on revised assignments and new infrared measurements of gaseous and matrix-isolated methanol and 7 deuterated species yields evidence for the staggered conformation. A stable simplified valence force field obtained by least squares adjustment to the fundamentals of the four symmetric species $CH_{3}OH$(D) was used to predict the fundamentals of the asymmetric species $CH_{2}DOH(D)$ and $CHD_{2}OH(D)$ as well as their abundant conformers at low temperature. The agreement of these predictions with observed data was good when the calculations were based on a staggered model and significantly worse when the eclipsed conformation was assumed. This discrepancy presisted even if the respective least squares adjustments were extended to include all species.

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Author Institution: Institut f\""{u}r Physikalische Chemie ETH, Universit\""atstr, 22, 8006

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