Premium
Cover Image, Volume 38, Issue 20
Publication year - 2017
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24860
Subject(s) - cover (algebra) , citation , computer science , covalent bond , interpretation (philosophy) , volume (thermodynamics) , information retrieval , library science , physics , thermodynamics , quantum mechanics , engineering , mechanical engineering , programming language
Density functional theory calculations provide detailed insight into the structural building principle and spectroscopic features of the hexanuclear thioguanidine‐stabilised mixed‐valent copper complex cation [Cu 6 (NGuaS) 6 ] +2 and its oxidized/reduced states. On page 1752, Dr. Sonja Herres‐Pawlis and colleagues describe a bonding analysis based on different fragmentations detecting the covalent and coordinative bonding contributions on the metal, as well as on the ligand. Additional time‐dependent density functional analysis and transition density analysis were performed to elucidate the theoretical UV spectrum, thus providing detailed interpretation of the assigned signals. (DOI: 10.1002/jcc.24798 )