Methyl and Pentyl Chloride in a Microhydrated Environment and at the Liquid Water-Vapor Interface: A Theoretical Study

0359024 - ÚOCHB 2012 RIV US eng J - Journal Article
Pašalič, H. - Roeselová, Martina - Lischka, H.
Methyl and Pentyl Chloride in a Microhydrated Environment and at the Liquid Water-Vapor Interface: A Theoretical Study.
Journal of Physical Chemistry B. Roč. 115, č. 8 (2011), s. 1807-1816. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA MŠMT ME09064; GA MŠMT LC512; GA ČR(CZ) GAP208/10/1724
Institutional research plan: CEZ:AV0Z40550506
Keywords : alkyl halides * air-water interface
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.696, year: 2011

The solvation properties of methyl and pentyl chloride were studied in microhydrated environment with up to ten explicit water molecules and at the liquid water-vapor interface. Geometry optimizations were performed in the former case using the DFTB, DFTB-D and MP2 levels of theory. Molecular dynamics simulations based on the DFTB and DFTB-D methods were used to study the adsorption process of the alkyl chloride molecules to a water surface. The dynamics simulations show that the methyl chloride molecule is located at the water surface preferentially with the methyl group oriented toward the water surface while for pentyl chloride, owing to the longer non-polar hydrocarbon chain, a parallel alignment at the water surface is found with the hydrocarbon chain pointing slightly to the gas phase.
Permanent Link: http://hdl.handle.net/11104/0006419