M. Tanabe, N. Kuze, H. Takeuchi
Jul 15, 1996
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Journal
Journal of Molecular Structure
Abstract
Abstract The molecular structure of 3-methylthiophene has been determined by gas electron diffraction (GED) combined with microwave (MW) spectroscopic data. Ab initio calculations at the HF 3–21 G ∗ level were carried out and used as structural constraints in the data analysis. The torsional vibration of the methyl group was treated as a large-amplitude motion. The structural parameters were determined to be: r g ( S C 2 ) = 1.719(2) A , r g ( C 2 C 3 ) = 1.370(3) A , r g ( C 3 C 6 ) = 1.497(6) A , r g ( C 2 H ) = 1.101(5) A , ∠CSC = 91.6(2)°, ∠SC2C3 = 113.3(5)°, ∠SC5C4 = 111.3(3)°, ∠C2C3C6 = 123.2(11)° and ∠C3C6H = 112(2)°. The values of r(SC2) − r(SC5) and r(C2C3) − r(C4C5) were fixed at the 3–21G∗ value of 0.002A. Parenthesized values are the estimated limits of error (3σ) referring to the last significant digit.