Dicyanogermylenes: a tale of isomers and interconversions.

Abstract

A systematic investigation is carried out using the B3LYP, BLYP, and BHLYP functionals and MP2 level of theory to characterize the low-lying electronic singlet and triplet GeC2N2 isomers. The basis sets used are of double-ζ plus polarization quality with additional s- and p-type diffuse functions, DZP++. Three bent isomers Ge(CN)2, CNGeCN, and Ge(NC)2 are… (More)
DOI: 10.1021/ic301225w

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