Orbital Interaction and Electron Density Transfer in PdII([9]aneB2A)L2 Complexes: Theoretical Approaches
نویسندگان
چکیده
منابع مشابه
Orbital interaction and electron density transfer in PdII([9]aneB2A)L2 complexes: theoretical approaches.
The geometric structures of Pd-complexes {Pd([9]aneB2A)L2 and Pd([9]aneBAB)L2 where A = P, S; B = N; L = PH3, P(CH3)3, Cl-}, their selective orbital interaction towards equatorial or axial (soft A…Pd) coordination of macrocyclic [9]aneB2A tridentate to PdL2, and electron density transfer from the electron-rich trans L-ligand to the low-lying unfilled a1g(5s)-orbital of PdL2 were investigated us...
متن کاملTheoretical study of electron, proton, and proton-coupled electron transfer in iron bi-imidazoline complexes.
A comparative theoretical investigation of single electron transfer (ET), single proton transfer (PT), and proton-coupled electron transfer (PCET) reactions in iron bi-imidazoline complexes is presented. These calculations are motivated by experimental studies showing that the rates of ET and PCET are similar and are both slower than the rate of PT for these systems (Roth, J. P.; Lovel, S.; May...
متن کاملThe electron density analysis of Cr(CO)3L complexes (L=benzene and graphyne)
h6-benzne, h6-garphyne) was studied with MPW1PW91 quantum chemical computations. Quantumtheory of atoms in molecules (QTAIM) was applied to elucidate these complexes Cr-CO bonds. Theellipticity (e) and h values of the Cr-CO bonds were calculated. The amount of pp-dp back-donation ofCr-CO bonds were illustrated by calculation of the magnitude of the quadrupole polarization of c...
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 کاملTheoretical investigation of large kinetic isotope effects for proton-coupled electron transfer in ruthenium polypyridyl complexes.
A theoretical investigation of proton-coupled electron transfer in ruthenium polypyridyl complexes is presented. The three reactions studied are as follows: (1) the comproportionation reaction of [(bpy)(2)(py)Ru(IV)O](2+) and [(bpy)(2)(py)Ru(II)OH(2)](2+) to produce [(bpy)(2)(py)Ru(III)OH](2+); (2) the comproportionation reaction of [(tpy)(bpy)Ru(IV)O](2+) and [(tpy)(bpy)Ru(II)OH(2)](2+) to pro...
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: Molecules
سال: 2013
ISSN: 1420-3049
DOI: 10.3390/molecules181012687