H/D and 12C/13C vapor pressure isotope effects in liquid methylene difluoride studied by density functional theory
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2019.137036
Abstract: Abstract H/D and 12C/13C vapor pressure isotope effects (VPIE’s) in liquid CH2F2 were studies at the mPW1PW91/6-31++G(d) level of theory. The optimized monomer and CH2F2 molecules surrounded by other CH2F2 molecules in optimized CH2F2 clusters… read more here.
Keywords: pressure isotope; isotope effects; 12c 13c; vapor pressure ... See more keywords
Computational Investigations of Position-Specific Vapor Pressure Isotope Effects in Ethanol—Toward More Powerful Isotope Models for Food Forensics
Sign Up to like & getrecommendations! Published in 2020 at "ACS Omega"
DOI: 10.1021/acsomega.0c02446
Abstract: With the advent of new experimental techniques, measurements of individual, per-position, vapor pressure isotope effects (VPIEs) became possible. Frequently, they are in opposite directions (larger and smaller than unity), leading to the cancellation when only… read more here.
Keywords: pressure isotope; isotope; isotope effects; vapor pressure ... See more keywords