Molecular Orbital Calculations on Copper Chloride Complexes
نویسندگان
چکیده
منابع مشابه
Spectral, Electrochemical and Molecular Orbital Studies on a New Solvatochromic Binuclear Mixed Ligand Copper(II) Complexes
A new series of solvatochromic binuclear mixed ligand complexes with the general formula: Cu2(DMCHD)(Am)2X3 (where, DMCHD: 5.5-Dimethyl cyclohexanate 1,3-dione, Am=N,N,N’-trimethylethylenediamine (Me3en), N,N,N’,N’tetramethylethylenediamine (Me4en), or N,N,N’,N’,N’’-penta-methyldiethylenetriamine (Me5dien) and X=ClO4or Clhave been synthesized and characterized by the analytical, spectral method...
متن کاملElectrochemistry of high concentration copper chloride complexes.
High concentrations of copper chloride solutions (in the molar range) are used in several industrial applications. In this work, we investigated the species distribution of copper chloride complexes and how to measure the copper concentration precisely at high concentrations using electrochemical methods, by including migrational effects. The latter, in fact, can be useful in determining the na...
متن کاملTheoretical Study of effect ligands on Molecular & Orbital Properties of Cu complexes of industrial dyes formazan
In this research at the first complexes were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. Different parameters such as energy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMO, chemical potential (µ ), chemical hardness (η), Formazan dyes have become important reactive dyes for cotton. Formazan ...
متن کاملMolecular Orbital Calculations of Cu-Halides
An ab initio HF MO theory is applied to CuX, CuX2 (X = F and Cl) and (CuCl)3. Although the detailed sequence of energy levels depends upon the basis set used, high-lying orbital energy levels have largely halogen p-like character, whereas low-lying orbital energy levels have largely Cu 3 d-like character. This is in agreement with the chemical intuition of a highly ionic character of these comp...
متن کاملBiomolecular calculations based on electron-correlated fragment molecular orbital methods
Kitaura et al. [1] have proposed an ab initio FMO method by which large molecules such as proteins and nucleic acids can be easily treated with chemical accuracy. In the ab initio FMO method, a molecule or a molecular cluster is divided into fragments, and the MO calculations on the fragments (monomers) and the fragment pairs (dimers) are performed to obtain the total energy that is expressed a...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Theoretica Chimica Acta
سال: 1966
ISSN: 0040-5744,1432-2234
DOI: 10.1007/bf00526005