Detail of "1613-51-0"

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Ligand exchange chromatography of coal extracts and coal products

Ligand exchange chromatography of coal extracts and coal products. Gundermann, K. D.; Ansteeg, H. P.; Glitsch, A. (Org.-Chem. Inst., TU, Clausthal-Zellerfeld D-3392, Fed. Rep. Ger.). Proc. - Int. Conf. Coal Sci., 631-4. Cent. Conf. Manage.: Pittsburgh, Pa. (English) 1983. CODEN: 53NIA5. DOCUMENT TYPE: Conference CA Section: 51 (Fossil Fuels, Derivatives, and Related Products) Results obtained from sepn. of thiacyclopentane [110-01-0], thiacyclohexane [1613-51-0], n-di-Bu sulfide [544-40-1], thiochromane [2054-35-5] on Cu- and Pd-form of silica gel column chromtog. and on CuCl2-impregnated thin-layer chromatog. are discussed. Other S compds. chromatographed were dibenzothiophene [132-65-0] and di-Ph sulfide [139-66-2]. These model S compds. were examd. in relation to chem. coal desulfurization.

A Computational Study of Chair-Twist Energy Differences and the Chair-Chair Conformational Interconversion in Tetrahydro-2H-thiopyran (Thiacyclohexane, Thiane)

Some chemicals with cas registry numbers like 6049-77-0 and 1613-51-0 are also used. A Computational Study of Chair-Twist Energy Differences and the Chair-Chair Conformational Interconversion in Tetrahydro-2H-thiopyran (Thiacyclohexane, Thiane). Freeman, Fillmore; Derek, Elika (Department of Chemistry, University of California, Irvine, CA 92697-2025, USA). Structural Chemistry, 14(5), 497-510 (English) 2003 Kluwer Academic/Plenum Publishers. CODEN: STCHES. ISSN: 1040-0400. DOCUMENT TYPE: Journal CA Section: 22 (Physical Organic Chemistry) Ab initio MO theory with the LANL2DZ, 3-21G, 6-31G(d), 6-31+G(d), 6-31+G(d,p), 6-311+G(d,p),6-31G(2d), 6-31G(3d), and 6-311G(d,p) basis sets and d. functional theory (B3P86, B3LYP, B3PW91) have been used to calc. the structures, relative energies, enthalpies, entropies, and free energies of the chair, 1,4-twist, and 2,5-twist conformers of tetrahydro-2H-thiopyran (tetrahydrothiopyran, thiacyclohexane, thiane, pentamethylene sulfide). All levels of theory calcd. similar energy values and the effect of basis sets on the calcd. energies was small. The chair conformer of tetrahydro-2H-thiopyran was 5.27 kcal/mol more stable than the 1,4-twist conformer, which was slightly more stable (0.81 kcal/mol) than the 2,5-twist conformer. The chair-1,4-twist and chair-2,5-twist free energy differences (DG°c-t) were 5.44 and 5.71 kcal/mol, resp. Intrinsic reaction coordinate [IRC, min.-energy path (MEP)] calcns. connected the transition state between the chair and the 2,5-twist conformers. This transition state is 9.73 kcal/mol higher in energy than the chair conformer and the energy differences between the chair and the 1,4-boat and 2,5-boat transition states were 8.07 and 6.38 kcal/mol, resp. Stereoelectronic hyperconjugative interactions were obsd. in the chair, 1,4-twist, and 2,5-twist conformers of tetrahydro-2H-thiopyran. The stereoelectronic hyperconjugative effects in the chair conformer of tetrahydro-2H-thiopyran have been compared to those in the resp. chair conformers of tetrahydro-2H-pyran, tetrahydro-2H-selenane, and tetrahydro-2H-tellurane. .