Accurate gas-phase experimental structures of octasilsesquioxanes (Si8O12X8; X = H, Me)

Derek A. Wann; Robert J. Less; Franck Rataboul; Philip D. McCaffrey; Anthony M. Reilly; Heather E. Robertson; Paul D. Lickiss; David W. H. Rankin

doi:10.1021/om800357t

Accurate gas-phase experimental structures of octasilsesquioxanes (Si₈O₁₂X₈; X = H, Me)

Derek A. Wann, Robert J. Less, Franck Rataboul, Philip D. McCaffrey, Anthony M. Reilly, Heather E. Robertson, Paul D. Lickiss, David W. H. Rankin

Research output: Contribution to journal › Article › peer-review

Abstract

The accurate structures of silsesquioxanes Si₈O₁₂H₈ and S₈O₁₂Me₈ have been determined by gas-phase electron diffraction methods in order to obtain experimental data on single molecules unconstrained by a crystal lattice for comparison with data obtained by theoretical methods. For Si₈O₁₂H₈ the experimentally determined structure shows ideal O_h, symmetry with Si-O distances and Si-O-Si angles of 161.41(3) pm and 147.9(2)° [r_e, uncertainties (σ) in parentheses] compared with 162.9 pm and 147.8° for theoretical results from MP2/6-311++G(3df,3pd) calculations. In Si₈O₁₂Me₈ a similar O_h symmetry model gave experimental values of 161.74(5) pm and 148.9(2)° for the Si-O distances and Si-O-Si angles compared with calculated values of 163.2 pm and 148.6°, respectively.

Original language	English
Pages (from-to)	4183-4187
Number of pages	5
Journal	Organometallics
Volume	27
DOIs	https://doi.org/10.1021/om800357t
Publication status	Published - 2008

Keywords

POLYHEDRAL OLIGOMERIC SILSESQUIOXANES
MOLECULAR-ORBITAL METHODS
VALENCE BASIS-SETS
AB-INITIO
POLYMER NANOCOMPOSITES
ELECTRON-DIFFRACTION
CUBIC SILSESQUIOXANE
POSS NANOCOMPOSITES
CRYSTALLINE PHASES
2ND-ROW ELEMENTS

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@article{7d7883a477244d139adbd7e943036cec,

title = "Accurate gas-phase experimental structures of octasilsesquioxanes (Si8O12X8; X = H, Me)",

abstract = "The accurate structures of silsesquioxanes Si8O12H8 and S8O12Me8 have been determined by gas-phase electron diffraction methods in order to obtain experimental data on single molecules unconstrained by a crystal lattice for comparison with data obtained by theoretical methods. For Si8O12H8 the experimentally determined structure shows ideal Oh, symmetry with Si-O distances and Si-O-Si angles of 161.41(3) pm and 147.9(2)° [re, uncertainties (σ) in parentheses] compared with 162.9 pm and 147.8° for theoretical results from MP2/6-311++G(3df,3pd) calculations. In Si8O12Me8 a similar Oh symmetry model gave experimental values of 161.74(5) pm and 148.9(2)° for the Si-O distances and Si-O-Si angles compared with calculated values of 163.2 pm and 148.6°, respectively.",

keywords = "POLYHEDRAL OLIGOMERIC SILSESQUIOXANES, MOLECULAR-ORBITAL METHODS, VALENCE BASIS-SETS, AB-INITIO, POLYMER NANOCOMPOSITES, ELECTRON-DIFFRACTION, CUBIC SILSESQUIOXANE, POSS NANOCOMPOSITES, CRYSTALLINE PHASES, 2ND-ROW ELEMENTS",

author = "Wann, {Derek A.} and Less, {Robert J.} and Franck Rataboul and McCaffrey, {Philip D.} and Reilly, {Anthony M.} and Robertson, {Heather E.} and Lickiss, {Paul D.} and Rankin, {David W. H.}",

year = "2008",

doi = "10.1021/om800357t",

language = "English",

volume = "27",

pages = "4183--4187",

journal = "Organometallics",

issn = "0276-7333",

publisher = "American Chemical Society",

}

TY - JOUR

T1 - Accurate gas-phase experimental structures of octasilsesquioxanes (Si8O12X8; X = H, Me)

AU - Wann, Derek A.

AU - Less, Robert J.

AU - Rataboul, Franck

AU - McCaffrey, Philip D.

AU - Reilly, Anthony M.

AU - Robertson, Heather E.

AU - Lickiss, Paul D.

AU - Rankin, David W. H.

PY - 2008

Y1 - 2008

N2 - The accurate structures of silsesquioxanes Si8O12H8 and S8O12Me8 have been determined by gas-phase electron diffraction methods in order to obtain experimental data on single molecules unconstrained by a crystal lattice for comparison with data obtained by theoretical methods. For Si8O12H8 the experimentally determined structure shows ideal Oh, symmetry with Si-O distances and Si-O-Si angles of 161.41(3) pm and 147.9(2)° [re, uncertainties (σ) in parentheses] compared with 162.9 pm and 147.8° for theoretical results from MP2/6-311++G(3df,3pd) calculations. In Si8O12Me8 a similar Oh symmetry model gave experimental values of 161.74(5) pm and 148.9(2)° for the Si-O distances and Si-O-Si angles compared with calculated values of 163.2 pm and 148.6°, respectively.

AB - The accurate structures of silsesquioxanes Si8O12H8 and S8O12Me8 have been determined by gas-phase electron diffraction methods in order to obtain experimental data on single molecules unconstrained by a crystal lattice for comparison with data obtained by theoretical methods. For Si8O12H8 the experimentally determined structure shows ideal Oh, symmetry with Si-O distances and Si-O-Si angles of 161.41(3) pm and 147.9(2)° [re, uncertainties (σ) in parentheses] compared with 162.9 pm and 147.8° for theoretical results from MP2/6-311++G(3df,3pd) calculations. In Si8O12Me8 a similar Oh symmetry model gave experimental values of 161.74(5) pm and 148.9(2)° for the Si-O distances and Si-O-Si angles compared with calculated values of 163.2 pm and 148.6°, respectively.

KW - POLYHEDRAL OLIGOMERIC SILSESQUIOXANES

KW - MOLECULAR-ORBITAL METHODS

KW - VALENCE BASIS-SETS

KW - AB-INITIO

KW - POLYMER NANOCOMPOSITES

KW - ELECTRON-DIFFRACTION

KW - CUBIC SILSESQUIOXANE

KW - POSS NANOCOMPOSITES

KW - CRYSTALLINE PHASES

KW - 2ND-ROW ELEMENTS

UR - http://www.scopus.com/inward/record.url?scp=51049115330&partnerID=8YFLogxK

U2 - 10.1021/om800357t

DO - 10.1021/om800357t

M3 - Article

VL - 27

SP - 4183

EP - 4187

JO - Organometallics

JF - Organometallics

SN - 0276-7333

ER -

Accurate gas-phase experimental structures of octasilsesquioxanes (Si₈O₁₂X₈; X = H, Me)

Abstract

Keywords

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