dc.contributor.author | Aarset, Kirsten | |
dc.contributor.author | Page, Elizabeth M. | |
dc.contributor.author | Rice, David A. | |
dc.date.accessioned | 2011-03-29T11:39:23Z | |
dc.date.available | 2011-06-11T02:03:02Z | |
dc.date.issued | 2010-06-11 | |
dc.identifier.citation | Aarset, K., Page, E.M. & Rice, D.A. (2010). The Molecular Structure of Hexamethyldigermane Determined by Gas-Phase Electron Diffraction with Theoretical Calculations for (CH3)(3)M-M(CH3)(3) Where M = C, Si, and Ge. Journal of Physical Chemistry A, 114 (26), 7187-7190 | en_US |
dc.identifier.issn | 1089-5639 | |
dc.identifier.other | FRIDAID 367938 | |
dc.identifier.uri | http://dx.doi.org/10.1021/jp1026042 | |
dc.identifier.uri | https://hdl.handle.net/10642/641 | |
dc.description.abstract | Gas-phase electron diffraction (GED) data together with results from ab initio molecular orbital calculations (HF and MP2/6-311+G(d,p)) have been used to determine the structure of hexamethyldigermane ((CH3)3Ge−Ge(CH3)3). The equilibrium symmetry is D3d, but the molecule has a very low-frequency, large-amplitude, torsional mode (CGeGeC) that lowers the thermal average symmetry. The effect of this large-amplitude mode on the interatomic distances was described by a dynamic model which consisted of a set of pseudoconformers spaced at even intervals. The amount of each pseudoconformer was obtained from the ab initio calculations (HF/6-311+G(d,p)). The results for the principal distances (ra) and angles (h1) obtained from the combined GED/ab initio (with estimated 1σ uncertainties) are r(Ge−Ge) = 2.417(2) Å, r(Ge−C) = 1.956(1) Å, r(C−H) = 1.097(5) Å, GeGeC = 110.5(2)°, and GeCH = 108.8(6)°. Theoretical calculations were performed for the related molecules ((CH3)3Si−Si(CH3)3 and (CH3)3C−C(CH3)3). | en_US |
dc.language.iso | eng | en_US |
dc.publisher | American Chemical Society | en_US |
dc.relation.ispartofseries | Journal of Physical Chemistry A;114 (26) | |
dc.subject | GED | en_US |
dc.subject | Gas-phase electron diffraction | en_US |
dc.subject | Hexamethyldigermane | en_US |
dc.subject | VDP::Medisinske Fag: 700::Basale medisinske, odontologiske og veterinærmedisinske fag: 710::Medisinsk molekylærbiologi: 711 | en_US |
dc.subject | VDP::Medisinske Fag: 700::Basale medisinske, odontologiske og veterinærmedisinske fag: 710::Medisinsk biokjemi: 726 | en_US |
dc.title | The Molecular Structure of Hexamethyldigermane Determined by Gas-Phase Electron Diffraction with Theoretical Calculations for (CH3)(3)M-M(CH3)(3) Where M = C, Si, and Ge | en_US |
dc.type | Journal article | en_US |
dc.type | Peer reviewed | en_US |