VSEPR Theory: Octet-busting or not with trimethyl chlorine, ClMe3.

DOI: 10.14469/hpc/3252 Metadata

Created: 2017-11-12 07:21

Last modified: 2017-12-28 10:46

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

A few years back, I took a look at the valence-shell electron pair repulsion approach to the geometry of chlorine trifluoride, ClF3 using so-called ELF basins to locate centroids for both the covalent F-Cl bond electrons and the chlorine lone-pair electrons. Whereas the original VSEPR theory talks about five "electron pairs" totalling an octet-busting ten electrons surrounding chlorine, the electron density-based ELF approach located only ~6.8e surrounding the central chlorine and no "octet-busting". The remaining electrons occupied fluorine lone pairs rather than the shared Cl-F region. Here I take a look at ClMe3 as a follow-up to the analysis of SeMe6.

Member of collection / collaboration

DOIDescription
10.14469/hpc/3268 Hyper-chemistry: -valency, -bonds, -coordination and -data (FAIR).

Members

DOIDescription
10.14469/hpc/3358 ClMe3 Wiberg Def2-TZVPP
10.14469/hpc/3303 ClMe3 CASSCF(14,14) WFN Def2-TZVPP
10.14469/hpc/3242 ClMe3 WFN
10.14469/hpc/3280 ClMe3 WFN Def2-TZVPP
10.14469/hpc/3279 ClMe3 WFN Def2-SVPP
10.14469/hpc/3360 ClMe3 (2+) Wiberg Def2-TZVPP
10.14469/hpc/3241 ClMe3 Wiberg
10.14469/hpc/3248 BrMe3 Wiberg
10.14469/hpc/3250 BrMe3 wfn
10.14469/hpc/3249 IMe3 WFN
10.14469/hpc/3247 IMe3 Wiberg
10.14469/hpc/3236 IMe5 WFN
10.14469/hpc/3238 IMe7 WFN
10.14469/hpc/3251 IMe7 NBO
10.14469/hpc/3235 IMe5 NBO
10.14469/hpc/3253 ClMe5 NBO
10.14469/hpc/3256 ClMe5 WFN
10.14469/hpc/3543 Ne2 1.45
10.14469/hpc/3544 Ar-Ar 2.02 WFN
10.14469/hpc/3545 Ne-Ar WFN

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/3255 Blog: VSEPR Theory: Octet-busting or not with trimethyl chlorine, ClMe3.
References 10.14469/hpc/3444 VSEPR Theory: A closer look at chlorine trifluoride, ClF3.

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