Weak distance dependence of through-bond interactions in tetrahydro-4H-thiopyran-4-ylidene end-capped oligo(cyclohexylidenes); a computational survey.

Weak distance dependence of through-bond interactions in tetrahydro-4H-thiopyran-4-ylidene end-capped oligo(cyclohexylidenes); a computational surveyf

4-(Tetrahydro-4H-thiopyran-1-oxide-4-ylidene)-cyclohexanone oxime in the solid-state. A two-dimensional network of enantiomorphous chains interconnected by weak hydrogen bonds.

From a saturated C6H6 solution of racemic 4-(tetrahydro-4H-thiopyran-1-oxide-4-ylidene)-cyclohexanone oxime [1(1-R/1-S)] the co-crystal is crystallized. Single crystal X-ray analysis showed that (1)4.C6H6 (P1 space group) in the solid-state consists of enantiomorphous, non-covalent polymer-like chains that contain, in an alternating fashion, the crystallographically independent enantiomers 1-R ...

A Failure of Continuum Theory: Temperature Dependence of the Solvent Reorganization Energy of Electron Transfer in Highly Polar Solvents

The temperature dependence of the solvent reorganization energy for intramolecular electron transfer (ET) in acetonitrile is measured experimentally and calculated theoretically. The Stokes shifts for the charge transfer, optical transitions of (tetrahydro-4H-thiopyran-4-ylidene)propanedinitrile indicate that the solvent reorganization energy for ET decreases with temperature, whereas dielectri...

Theoretical studies on the tautomerism of 1,5,6,7-tetrahydro-4H-indazol-4-ones.

Computational studies on three tautomeric forms of four 1,5,6,7-tetrahydro- 4H-indazol-4-one derivatives: 1,5,6,7-tetrahydro-4H-indazol-4-one (1), 6,6-dimethyl- 1,5,6,7-tetrahydro-4H-indazol-4-one (2), 3-methyl-1,5,6,7-tetrahydro-4H-indazol-4-one (3) and 3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one (4), have been performed at different levels, ranging from semiempirical AM1, ab initio Ha...

Microwave-assisted three-component coupling-addition-S(N)Ar (CASNAR) sequences to annelated 4H-thiopyran-4-ones.

A whole family of annelated 4H-thiopyran-4-ones as the core structural unit was readily synthesized in good yields by a microwave-assisted coupling-addition-S(N)Ar (CASNAR) sequence starting from readily available (het)aroyl chlorides, alkynes and sodium sulfide nonahydrate in a consecutive one-pot three-component reaction. All representatives display a pronounced halochromicity of the absorpti...