Topic
Acetonitrile
About: Acetonitrile is a research topic. Over the lifetime, 11298 publications have been published within this topic receiving 175275 citations. The topic is also known as: cyanomethane & ethyl nitrile.
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59 citations
TL;DR: In this article, an efficient microwave assisted epoxidation of olefins is described over hydrotalcite catalysts in the presence of hydrogen peroxide and acetonitrile.
59 citations
TL;DR: In this paper, a 1H NMR chemical shift of the chelate py 2-CH-NC6H4OMe-p ligand to the central metal was studied.
59 citations
TL;DR: Characteristic features of the positron binding structure of some nitrile (-CN functional group) species such as acetonitrile, cyanoacetylene, acrylonitrile and propionitrile are discussed with the configuration interaction scheme of multi-component molecular orbital calculations.
Abstract: Characteristic features of the positron binding structure of some nitrile (-CN functional group) species such as acetonitrile, cyanoacetylene, acrylonitrile, and propionitrile are discussed with the configuration interaction scheme of multi-component molecular orbital calculations. This method can take the electron-positron correlation contribution into account through single electronic-single positronic excitation configurations. Our PA value of acetonitrile with the electronic 6-31++G(2df,2pd) and positronic [15s15p3d2f1g] basis set is calculated as 4.96 mhartree, which agrees to within 25% with the recent experimental value of 6.6 mhartree by Danielson et al. [Phys. Rev. Lett., 2010, 104, 233201]. Our PA values of acrylonitrile and propionitrile (5.70 and 6.04 mhartree) are the largest among these species, which is consistent with the relatively large dipole moments of the latter two systems.
59 citations
TL;DR: To understand the vapochromic and vapoluminescent behaviors, crystal structures of both forms of PIr(qnx) are determined by X-ray diffraction and density functional theory is employed in investigating weak intermolecular interactions, such as hydrogen bonding and pi-pi interactions in the two forms.
Abstract: An iridium complex PIr(qnx) (iridium(III) bis(2-phenylpyridinato-N,C2)(quinoxaline-2-carboxylate)) is reported for its unique and fast vapochromic and vapoluminescent behaviors. The emission of PIr(qnx) is governed by the whole crystal rather than the individual molecule. PIr(qnx) has been found to exist as both black and red forms in the solid state. The black form can be transformed into the red form upon its exposure to acetonitrile or propiononitrile vapor, whereas no response was observed when it was exposed to other volatile organic compounds. To understand the vapochromic and vapoluminescent behaviors, we determined crystal structures of both forms by X-ray diffraction. In addition, we employed density functional theory in investigating weak intermolecular interactions, such as hydrogen bonding and π−π interactions in the two forms.
59 citations