Position-Specific 2H/H Equilibrium Isotopic Fractionation Factors in Alkane, Alkene, and Aromatic Molecules: A Density Functional Theory Approach
Heath D. Watts,
James D. Kubicki,
Nikolai Pedentchouk
et al.
Abstract:Advances in position-specific deuterium ( 2 H) analyses provide powerful and accurate means for evaluating organic H isotopic signatures and fractionation factors. Density functional theory can aid in determining 2 H−H equilibrium fractionation factors at specific positions on organic compounds. This work evaluates a DFT method that provides improved accuracy with respect to experimental data over previous methods while allowing for calculations on higher molecular weight compounds that are useful organic geoc… Show more
Set email alert for when this publication receives citations?
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.