Quantum chemical studies of mercaptan gas detection with calcium oxide nanocluster.

The electronic sensitivity and adsorption behavior for mercaptan natural gas of a CaO nanocluster were studied via ab initio computations. To be more specific, to fully grasp the influence of mercaptan molecules on the chemical and electronic features of CaO nanocluster, some parameters, namely, charge transfer of natural bond orbital, molecular electrostatic potential, binding energies, and frontier molecular orbitals, are computed. The interaction between CHS molecule and calcium atoms of CaO nanocluster through the sulfur head is strong.

Recent trends in the direct oxyphosphorylation of C-C multiple bonds.

Due to the wide importance of β-phosphorylated ketones as key building-blocks in the fabrication of various pharmaceutically active organophosphorus compounds, finding new and truly efficient methods for their preparation from simple, low-cost and ubiquitous feedstock materials within a single click is an interesting subject in organic synthesis. Recently, oxyfunctionalization of carbon-carbon multiple bonds has arisen as a straightforward and versatile tool for the synthesis of complex organic molecules from the simple and easily accessible alkenes/alkynes a single operation. In this context, oxyphosphorylation of alkenes/alkynes with P(O)-H compounds has attracted considerable attention as a unique procedure for the construction of β-phosphorylated ketones.