A density functional study of oxorhenium(V) complexes incorporating quinoline or isoquinoline carboxylic acids: structural, spectroscopic, and electronic properties
This paper describes the density functional theoretical study on oxorhenium(V) complexes incorporating quinoline or isoquinoline carboxylic acids. The study is aimed at understanding causes for the difference in stabilities of particular isomers of [ReOX(N–O)2]...
Using Stuttgart basis set improves reproducibility
Summary:
This paper describes the density functional theoretical study on oxorhenium(V) complexes incorporating quinoline or isoquinoline carboxylic acids. The study is aimed at understanding causes for the difference in stabilities of particular isomers of [ReOX(N–O)2]...