caa a22 4500 605513007 CHVBK 20210128100658.0 cr unu---uuuuu 210128e20150801xx s 000 0 eng 10.1007/s00894-015-2745-7 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2745-7 Investigation into the metallophilic interaction in coinage-metal halides: an ab initio study of CMX (CM [Elektronische Daten] Cu and Ag, X = F − I) [Xinying Li, Zhen-duo Geng] Investigation of the metallophilic interactions of the title coinage-metal halide series, CMX (CM = Ag and Cu, X = F − I), and their cationic and anionic systems, were performed at CCSD(T) theoretical level with extended basis sets. Natural bond orbital analysis shows that the interactions come mainly from the overlap of the sp hybrid on the halogen and the spd hybrid on the coinage-metal atom. Electron density deformation analysis demonstrates a pronounced electron accumulation in the interaction region between the heavier X and the coinage-metal atoms, and suggests a covalent character of the interaction. Positive Laplacian values and negative total energy densities at bond critical points (BCPs) show the "intermediate” character of the interactions. Reduced density gradient analysis visualizes the interaction; a linear relationship between energy densities and eigenvalues can be found at BCPs. Springer-Verlag Berlin Heidelberg, 2015 Coinage-metal halides nationallicence Electron density property nationallicence Covalence nationallicence Li Xinying Institute for Computational Materials Science, School of Physics and Electronics, Henan University, 475004, Kaifeng, People's Republic of China aut Geng Zhen-duo College of Physics and Electronic Engineering, Henan Normal University, 453007, Xinxiang, People's Republic of China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-12 1610-2940 21:8<1 2015 21 894 https://doi.org/10.1007/s00894-015-2745-7 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2745-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Li Xinying Institute for Computational Materials Science, School of Physics and Electronics, Henan University, 475004, Kaifeng, People's Republic of China aut NATIONALLICENCE 700 1- Geng Zhen-duo College of Physics and Electronic Engineering, Henan Normal University, 453007, Xinxiang, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-12 1610-2940 21:8<1 2015 21 894