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Conformational analysis of 2-alkyl-4-methyl-2,6-diphenyl-2H-thiopyran derivatives: A combined experimental and theoretical study

✍ Scribed by Farnaz Jafarpour; Hooshang Pirelahi

Publisher
John Wiley and Sons
Year
2006
Tongue
English
Weight
152 KB
Volume
17
Category
Article
ISSN
1042-7163

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✦ Synopsis

Some 2-alkyl-4-methyl-2,6-diphenyl-2H-thiopyrans were synthesized, and the crystal structure of 2-tert-butyl-4-methyl-2,6-diphenyl-2Hthiopyran 1 was determined by single-crystal X-ray diffraction. X-ray crystallographic analysis and ab initio HF/6-31G(d) and B3LYP/6-31G(d) calculations revealed a favorable nonplanar half-chair conformation for these compounds in which two ethylene units were rotated relative to each other around the single bond. The most conspicuous feature was the orientation of alkyl and phenyl groups with respect to the S atom.

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