The cyanide, cyanate, thiocyanate ambident anions: Structure, topological analysis of electron density, and homolytic oxidative coupling regioselectivity
Alexei Pankratov
Abstract:At the B3LYP/6-311++G(3df,3pd) level of theory, the spatial and electronic
structure of the cyanide, cyanate, and thiocyanate ambident anions has been
studied. By means of the Natural Bond Orbital (NBO) analysis and the R. W.
F. Bader?s Quantum Theory ?Atoms in Molecules? (QTAIM), the electron density
delocalization and topological properties in the above anions have been
investigated. The distribution of electron density (NBO, QTAIM) in the XCN?
(X = O, S) anions is reflected by the scheme [… 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.