Hi all
I am doing DFT studies of some Mg complexes using Gaussian software, but in the calculations, the chloride atom (down one in the given image) moves far from Mg, actually, the Mg-Cl bond length should be between 2-3 Ao, but here I got 4.9 Ao. So here is my doubt, is it right or wrong, and if it is wrong then how to prevent a far move in calculations?
Your answers will help a lot in my research
Thank you
Dear Sir
The axial pointed chlorine atoms distance with Mg2+ ion, should be same or slight variation of distance. Please check your input files, here try to the distance makes equal angstroms. The 2D diagram first drawn in Chemdraw files and check 3D orientation in Chem3D software. Gaussview is best to visualize the complex structure in 3D
Kindly optimize the structures with 6311G(d,p) for C, H, N, O and LANL2DZ for heavy metals like Zn, Cd, Hg, and Mg in gas phase
TD-DFT also need to compare your results in other solvent medium
Please check the CIF files of the reported Mg(II)metal complex
Thanking you
Good luck...
Article Crystalline magnesium chloride-electron donor complexes: new...
Actually, the optimized structure is so weird.
1. You need to check the charge of this complex. Based on the uploaded figure, total charge seems to be -4.
2. You should perform scan calculation for abnormal C-Cl bond to find the adequate bond distance.
3. It is speculated that the breaking a planarity of O-Mg bond may cause the elongation of Mg-Cl bond due to the resuplsive interaction between two negatively charged atomic species. Therefore, you need to regenerate the input file to perserve the planarity of O-Mg.
Hope this help
Sunwoo Kang
You provided a picture, but not real information about the calculation. What was the level of theory? Was it optimised, and if yes, did It converge, and if yes, was a vibrational analysis (freq) calculation performed? If yes again, both (opt and freq) returned the message "-- Stationary point found." ? Before having answers to these questions it is hard to say with no dout if the structure is "right or wrong". Moreover, do not take these gaussview plots too seriously. Having a stick between two atoms not always mean "a chemical bond".
Cheers
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This article might help you to understand atom first.
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I agree with all the point mentioned by Karthick K.A., try to inspect your input file with the previously available structure of the kind. Use adequate basis set and functional i.e. ECP based basis set for heavy atoms and polarised diffused basis set for other atoms as Cl is an electronegative atom.
Other than this I see end carbon atom has a valency of 6 which is incorrect.
Try to incorporate changes your problem shall get resolved
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