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Conformational studies of 2-methylbutyronitrile and 3-methyl-1-pentyne by vibrational spectroscopy and molecular mechanics

✍ Scribed by G. A. Crowder; G. O. Carlisle

Publisher
John Wiley and Sons
Year
1991
Tongue
English
Weight
410 KB
Volume
12
Category
Article
ISSN
0192-8651

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✦ Synopsis

Vibrational spectra were obtained for the structurally similar compounds 2-methylbutyronitrile and 3-methyl-1-pentyne, and vibrational assignments were made with the aid of normal coordinate calculations. Molecular mechanics calculations were also made, and each compound was shown to exist as a mixture of three conformers, with the most stable conformer being the one with the two methyl groups trans to each other. Results of the calculations are given.

πŸ“œ SIMILAR VOLUMES

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## Abstract The calculated result obtained with MM2(87) for the rotation of the isopropyl group in 3‐methyl‐1‐butene is not in agreement with experimental data. In order to reparametrize the C~__sp__~2‐C~__sp__~3‐C~__sp__~‐C~__sp__~3 torsional angle, 3‐methyl‐1‐butene and 1‐butene have been studied

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## Abstract **Summary:** Two samples of syndiotactic l,2‐poly(1,3‐butadiene) with different constitutional and configurational regularities were characterized by DSC analysis and X‐ray powder diffraction. Possible models of the crystal structure were obtained by molecular mechanics calculations per