Premium
Ligand effects and dimer formation in dicoordinated copper(I) complexes
Author(s) -
Carvajal Angels,
Liu XiangYang,
Alemany Pere,
Novoa Juan J.,
Alvarez Santiago
Publication year - 2001
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.1610
Subject(s) - dimer , chemistry , ligand (biochemistry) , density functional theory , ab initio , copper , atom (system on chip) , crystallography , monomer , quantum chemical , computational chemistry , ab initio quantum chemistry methods , molecule , polymer , receptor , organic chemistry , biochemistry , computer science , embedded system
The dimers of dicoordinated Cu(I) complexes of the type [CuXL], where X − = Cl − , Br − , I − , or CN − and L is a neutral ligand such as NH 3 , PH 3 , or CNCH 3 , have been studied by means of ab initio and density functional calculations. The performance of density functional calculations using the hybrid B3LYP method has been compared with MP2 results. Ligand and conformational effects are analyzed for two types of dimers, notably those in which the monomers retain their linear conformation and associate through Cu–Cu contacts and those in which the X ligands act as bridges resulting in tricoordination of each Cu atom and a rhombic Cu 2 X 2 core. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001