Timeline for How can the Bonding in IF7 be explained using LCAO method?
Current License: CC BY-SA 3.0
14 events
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| Sep 20, 2022 at 13:57 | comment | added | ChemWes | I think this response has misunderstood the Christe paper. @Martin-マーチン doesn't contradict a 6-center-10-electron bond; in fact, his analysis is entirely consistent with a 6c10e system. The bonding of IF7 requires one 6c10e + one 3c4e bond; together these sum to 8e at the iodine. It also falls directly from group theory, where the equatorial F5 split into A1'+2E1' and the iodine s/px/py transform as A1'+E1'. That leaves 4e (one E1') nonbonding and 6e (A1'+E1') bonding (=10e over 6 centers). The 3c4e bond contributes 2 more bonding electrons (Γ(F2)=A1'+A2'', Γ(pz)=A2'') to complete the octet. | |
| Apr 17, 2017 at 3:00 | comment | added | user43021 | Molecular orbitals theory does not assume covalent bonding, that is wrong. Molecular orbitals are used in Hartree Fock equation and the hamiltonian accounts coulombic interaction. After solving the equations you obtain the density matrix P, in which you would see if the bond is predominantly ionic. I think the conclusion is wrong. | |
| Apr 16, 2017 at 20:00 | history | edited | Tyberius♦ | CC BY-SA 3.0 |
spelling and grammar
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| Apr 13, 2017 at 12:57 | history | edited | CommunityBot |
replaced http://chemistry.stackexchange.com/ with https://chemistry.stackexchange.com/
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| Jan 10, 2017 at 21:33 | vote | accept | scienceauror | ||
| Apr 26, 2016 at 14:39 | comment | added | hBy2Py | <nod>, much appreciated. Also, on looking over your results again, I wonder if instead of ionic bonding $\ce{IF7}$ exhibits significant charge-shift bonding (see doi:10.1038/nchem.327). The values of $\rho$ at both the axial and equatorial BCPs seem awfully high for true ionic bonds. | |
| Apr 26, 2016 at 14:37 | comment | added | Martin - マーチン♦ | @Brian or Chemcraft, or Molden, or ..., or ... the possibilities are endless. I just wanted to share my most recent experiences with you so that you don't burn money - and support a good program. | |
| Apr 26, 2016 at 14:35 | comment | added | hBy2Py | MultiWFN has a variety of export capabilities, too, including CUBE. If I ever needed to work up some of its output, I'd export and workup in, e.g., VMD. | |
| Apr 26, 2016 at 14:26 | comment | added | Martin - マーチン♦ | @Brian Since I have been working a bit with Multiwfn, I see what you mean. The biggest advantage of that program is that it is incredibly fast. I cannot confirm that for AIMAll. I'm not sure how important visualisation eventually is, but I believe that for all intents and purposes of QTAIM Multiwfn works well enough. (It is a million steps up from AIMPAC!) So I guess investing in AIMAll should only be an option is you have money to burn ;) | |
| Jan 28, 2016 at 14:44 | history | edited | Martin - マーチン♦ | CC BY-SA 3.0 |
changed small mistake
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| Jan 28, 2016 at 14:21 | comment | added | hBy2Py | Might have to bite the bullet and get a license for AIMAll. MultiWFN works pretty well, but its visualizations are ... substandard. | |
| Jan 28, 2016 at 13:19 | comment | added | Martin - マーチン♦ | @Brian the analysis is done with AIMAll and the orbitals are plotted with ChemCraft. | |
| Jan 28, 2016 at 13:07 | comment | added | hBy2Py | Champion analysis, thanks for digging into it! What software did you use to generate the Laplacian contour maps, and the orbital figures? | |
| Jan 28, 2016 at 12:33 | history | answered | Martin - マーチン♦ | CC BY-SA 3.0 |