Search results for " dimethyl selenide"

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A study of the atmospherically important reactions between dimethyl selenide (DMSe) and molecular halogens (X2 = Cl2, Br2, and I2) with ab initio cal…

2012

The atmospherically relevant reactions between dimethyl selenide (DMSe) and the molecular halogens (X(2) = Cl(2), Br(2), and I(2)) have been studied with ab initio calculations at the MP2/aug-cc-pVDZ level of theory. Geometry optimization calculations showed that the reactions proceed from the reagents to the products (CH(3)SeCH(2)X + HX) via three minima, a van der Waals adduct (DMSe:X(2)), a covalently bound intermediate (DMSeX(2)), and a product-like complex (CH(3)SeCH(2)X:HX). The computed potential energy surfaces are used to predict what molecular species are likely to be observed in spectroscopic experiments such as gas-phase photoelectron spectroscopy and infrared matrix isolation s…

atmospheric chemistry dimethyl selenideChemistryMatrix isolationAdductsymbols.namesakechemistry.chemical_compoundComputational chemistryAb initio quantum chemistry methodsSelenideHalogensymbolsDimethyl sulfidePhysical and Theoretical Chemistryvan der Waals forceSpectroscopyThe journal of physical chemistry. A
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