Free radical complexes of copper(I): geometry and ground state

Autor:	Jonathan E. Stevens, Vincent W. Abeyta, David J. R. Brook
Rok vydání:	2003
Předmět:	Chemistry Intermolecular force chemistry.chemical_element Crystal structure Photochemistry Copper Inorganic Chemistry Excited state Singlet fission Materials Chemistry Physical chemistry Singlet state Physical and Theoretical Chemistry Triplet state Ground state
Zdroj:	Polyhedron. 22:2241-2247
ISSN:	0277-5387
DOI:	10.1016/s0277-5387(03)00253-5
Popis:	DFT calculations were performed on the singlet and triplet states of a series of copper(I)–bis(radical) complexes. For a copper(I)–bis(iminonitroxide) complex, the results are consistent with experimental data, predicting a triplet ground state and an excited singlet at 38.7 cm−1. For two related copper(I)–bis(verdazyl) complexes, the calculations predict a triplet ground state and singlet excited states at 58.6 and 34.9 cm−1, respectively; however both the minimized structure and singlet–triplet separation are inconsistent with experimental data. We suggest that the difference between theory and experiment is a result of intermolecular interactions within the crystal lattice.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d2c706a615f39b358360dd548019ecb8 https://doi.org/10.1016/s0277-5387(03)00253-5 Zobrazit plný text záznamu Full Text from ScienceDirect