I want to ask that how does crystal field theory apply for such systems in which ligand to metal charge tansfer take pace? The Zinc and Cadmium act as central metal and ligands (e.g O, Halogens) are pi donor.
Mrs/Miss/Mr Ajmal,
You should perform computations of the orbital energies and NBO analyses in order to obtain info about CTs.
Hello, Mr Ajmal,
You can perform computations of the orbital coefficients under Gaussian03 or Gaussian09 by using keywords: opt and POP=Full, in the output file you can see:
molecular orbital coefficients, after you can using gaussview to visualise the molecular orbital
Thanks Mam Bojidarka B. Ivanova and Mr Hadji Djebar,
Your responses are very valuable for my research thanks alot.
Dear Beenish,
the suggested methods for such calculation are good. However, what do you expect? If you have no idea, the calculation will yield an electron density distribution, which might be completely right or completely wrong and you can't check it.
First of all, guessing you are talking about Zn2+ and Cd2+. They both have a complete d10 shell. Crystal field or ligand field consideration give no hint on binding. To get d orbitals involved, you would need some back-bonding (from metal d orbitals to suitable ligand orbitals. This depends on your ligands. Otherwise you will have s and p orbitals of the two metals to be filled by ligand electrons (comparable to other p block elements). Importantly, I expect a huge electrostatic Coulomb type interaction between the metal cations and the (anionic) ligands.
Good luck with the calculations. If you do them well, you can see how much orbital overlap there is between metal and ligand, or if this is more or less pure electrostatic interaction. Be careful, orbital interaction is overestimated by most of the DFT methods.
best AXEL
Thanks Mr Axel Klein. I did calculations about orbital energies and NBO also for many systems. I found that metal and ligand interactions but still i am not sure that its d-p interaction between metal and ligands (Zn/Cd-O/X). In some cases the d orbitals of Zn show interaction with p orbital of ligands. So i want to conform it that how such interactions actually take place because s and p orbitals of Zn also available for bonding. If you have any literature regarding this kindly refer me.
Hello Dr. Axel Klein, Is it possible that Tetrahedral and trigonal bipyramidal configurations show the same electrostatic interaction while different from octahedral configuration. I found that Tetrahedral and trigonal bipyramidal showed same electrostatic Coulomb type interaction as compared to octahedral configuration in my calculations. I am talking about electrostatic Coulomb type interaction between metal and ligands in Tetrahedral, octahedral and trigonal bipyramidal configurations.
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