Hi Friends,
I want to calculate delocalization index between the atoms involved in hydrogen bonding. I have an output of AIM analysis using MORPHY software. But I don't know to evaluate it. So I need your kind suggestion.
With regards,
R. Radhika
Hi,
Your output file doesn't contain any delocalisation index data, which is an integrated, not topological, property of the electron density. I don't know the full functionality of MORPHY, but to obtain delocalisation indices, you'll need software that can integrate properties within QTAIM-derived atomic basins. Since you have used a .wfn file as input to MORPHY, I suggest that you give the Multiwfn code (https://multiwfn.codeplex.com/) which allows you to perform both topological analysis and obtain delocalisation indices, the latter through the "basin analysis" option. Multiwfn is free and, in my experience, quite fast, although you'll need to use high-quality grids for the numerical integration to get good results.
Best wishes,
Andy
https://multiwfn.codeplex.com/
Dear Dr. Andrew,
Thank you so much for the suggestion.
Sincerely,
R. Radhika
Dear Radhika
The paper as follows might be suitable for your purpose
Delocalization indices for non-covalent interaction: Hydrogen and DiHydrogen bond
Article in Computational and Theoretical Chemistry 998:113-119 · October 2012
DOI: 10.1016/j.comptc.2012.07.005
Dear Dr. Andrew,
I have used Multiwfn and the output showed the matrix forms of delocalization index. So how to get the accurate value of a hydrogen bond from the matrix form. expect your suggestion please.
I have used mutiwfn software and I got the delocalization index in the matrix form which is attached herewith along with the nbo output file (For the MO numbers aanbo.log has been attached). Now I want to know that, how to calculate delocalization index of a hydrogen bond N10-H29...N35 ? I need your kind suggestion as soon as possible.
Dear Prof. P. Karafiloglou,
Thanks for the suggestion. Whether Delocalization energy and delocalization index represents the same meaning?
Sincerely,
R. Radhika
Dear Prof. P. Karafiloglou,
Thank you so much for the kind suggestion. I got the Delocalization energy values.
A Fuzzy-Atom Analysis of Electron Delocalization on Hydrogen Bonds
L. Guillaumes, P. Salvador, and S. Simon*
Institut de Química Computacional i Catàlisis (IQCC) and Departament de Química, Universitat de Girona, Campus de Montilivi, E-17071 Girona, Catalonia, Spain
J. Phys. Chem. A, 2014, 118 (6), pp 1142–1149
DOI: 10.1021/jp4119869
Dear Dr. Majid,
Sorry for the late reply. I have referred the papers. Thank you so much for that.
Sincerely,
R. Radhika
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