Insights into the electronic structure of molecules from generalized valence bond theory
TH Dunning Jr, LT Xu, TY Takeshita… - The Journal of …, 2016 - ACS Publications
In this article we describe the unique insights into the electronic structure of molecules
provided by generalized valence bond (GVB) theory. We consider selected prototypical …
provided by generalized valence bond (GVB) theory. We consider selected prototypical …
Pushing 3c–4e bonds to the limit: A coupled cluster study of stepwise fluorination of first-row atoms
VP Oliveira, E Kraka, FBC Machado - Inorganic Chemistry, 2019 - ACS Publications
To better understand why hypervalent F, O, N, C, and B compounds are rarely stable, we
carried out a systematic study of 28 systems, including anionic, cationic, and neutral …
carried out a systematic study of 28 systems, including anionic, cationic, and neutral …
High level ab initio calculations on ClFn−(n= 1–6): Recoupled pair bonding involving a closed-shell central ion
L Chen, DE Woon, TH Dunning Jr - Computational and Theoretical …, 2017 - Elsevier
In this paper we complete our studies of the bonding in the ClF n+, 0,− series, characterizing
the structures and energetics of the ground and low-lying excited states of ClF n−(n= 1–6) …
the structures and energetics of the ground and low-lying excited states of ClF n−(n= 1–6) …
Aerobic Oxidation of Lithiated 1, 3-Dithianes and Dithioacetals
T Rimpiläinen - 2018 - trepo.tuni.fi
Lithiated compounds are well known to be reactive towards oxygen. The initial studies
conducted at Tampere University of Technology had shown that upon exposure of 2-aryl-2 …
conducted at Tampere University of Technology had shown that upon exposure of 2-aryl-2 …