A molecular level study of the aqueous microsolvation of acetylene

We present an analysis of the structural, energetic and spectral features associated with the different hydrogen bonded networks found in the first few acetylene–water clusters AW_n (n=1–4) from first principles calculations. Contrary to the predictions of an empirical interaction potential, acetylene is incorporated into a hydrogen bonded ring when it clusters with two or three water molecules. This structural pattern changes for n=4 with the formation of a water tetramer interacting with acetylene. This structural transition from n=3 to 4 is spectroscopically manifested by a qualitative change in the appearance of the infrared spectra of the corresponding global minima.     

ChemInform Abstract: Bonding Elucidation of the Three Common Acids H2SO4, HNO3, and HClO4.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: Silicon—Bismuth and Germanium—Bismuth Clusters of High Stability.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.