Rotational barrier calculation on THIOFORMAMIDE (cas 115-08-2)
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Add time:08/25/2019 Source:sciencedirect.com
The rotational barrier around the C–N bond for thioformamide was studied by molecular orbital calculations using the 6–31G** basis set. The calculated barrier height is about 3 kcal mol−1 higher than that of formamide. It appears that the zwitterionic form is more important in thioformamide which inhibits the rotation around the C–N bond. The result is supported by the experimental observation on the solvent effect.
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