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Cover Image, Volume 35, Issue 27
Publication year - 2014
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.23747
Subject(s) - cover (algebra) , steric effects , quinoline , citation , image (mathematics) , guanidine , computer science , dispersion (optics) , digital image analysis , information retrieval , chemistry , library science , stereochemistry , physics , artificial intelligence , optics , engineering , organic chemistry , mechanical engineering , computer vision
A theoretical study of sterically encumbered guanidine‐quinoline copper bis(chelate) complexes is reported on page 1943 (DOI: 10.1002/jcc.23706 ) by Alexander Hoffmann, Richard Grunzke, and Sonja Herres‐Pawlis. This investigation shows that the correct description requires modern dispersion correction using Becke‐Johnson damping in order to describe the rather “soft” interaction of ligand moieties. The best structural description is obtained with the TPSSh functional but B3LYP is very suited as well in combination with the def2‐TVP basis set. Optical and vibrational description is best with B3LYP/def2‐TZVP and is barely affected by dispersion.