In the mol-ecule of the title compound, C15H18N2OS2, the central S2C=C(CN)C moiety is planar (r.m.s. deviation = 0.029 Å). The C=O and C-CN groups are trans to each other across their common C-C bond. In the crystal, one classical and two 'weak' hydrogen bonds combine with borderline N⋯N and S⋯S contacts to form layers parallel to (10-2). One ethyl group is disordered over two positions with re...

A novel indolocarbazole-based chemosensor 1 containing hydrogen bond donor moieties has been established as a selective colorimetric and fluorometric sensor for F⁻ in CH₃CN/H₂O (4:1 v/v). Upon the addition of a series of tetrabutylammonium salts to receptor 1 in aqueous CH₃CN, only when the counter ion was F⁻ was a significant color change (from light violet to dark orange) observed.

Frustration at carbon! Herein, we present a frustrated Lewis pair system derived from water stable carbon-based acid, trioxatriangulene (TOTA+), and variety of bases, which successfully promotes bond cleavage molecule fixation.

Consistent insight into the size-enhanced E4f -level shift and the size-suppressed melting point of Au nanosolids has been obtained based on the bond order-length-strength (BOLS) correlation mechanism [Sun et al., Acta Mater. 51 (2003) 4631]. Consistency between theory predictions and observations reveals that the atomic-coordination number (CN)-imperfection induced bond contraction and the ass...

In this paper, the frontier hybrid orbitals (FBO's) of a series of octahedral ML5 fragments are used to discuss the electronic structure and the chemical bond of these fragments and the molecules built of these ML5 fragments. The bond orbitals which are chosen as the linear combination of the frontier hybrid orbitals . of fragments are calculated and explain the electronic structure and propert...

Coenzyme B6 is an important cofactor participating in many diverse biotransformations. W e the function of this coenzyme in enzyme catalysis has been well established, recent studies have led to two novel coenzyme B6-dependent reactions whose catalyses involve unique mechanistic variants of usual coenzyme B6 chemistry. These are a C 0 bond cleavage and a C-C bond cleavage reaction catalyzed by ...

The potential energy surfaces of acetyl cyanide and its functional isomer acetyl isocyanide in their electronic ground state have been investigated using ab initio molecular orbital MP2(FU)/6-311G** and QCISD(T)/6311G** calculations. The molecular eliminations of CH3COX (X ) CN,NC) to CH3X + CO, HX + CH2CO, and CH2 + HCOX, the unimolecular rearrangements to CH3C-OX and CH3O-CX carbenes, 1,3-hyd...

Physical and chemical properties of biodiesel are influenced by structural features of the fatty acids, such as chain length, degree of unsaturation and branching of the carbon chain. This study investigated if microalgal fatty acid profiles are suitable for biodiesel characterization and species selection through Preference Ranking Organisation Method for Enrichment Evaluation (PROMETHEE) and ...

Cross-coupling is a fundamental reaction in the synthesis of functional molecules, and has been widely applied, for example, to phenols, anilines, alcohols, amines and their derivatives. Here we report the Ni-catalysed Stille cross-coupling reaction of quaternary ammonium salts via C-N bond cleavage. Aryl/alkyl-trimethylammonium salts [Ar/R-NMe3]+ react smoothly with arylstannanes in 1:1 molar ...