Structures of, and Related Consequences of Deprotonation on, Two Cs-Symmetric Arachno Nine-Vertex Heteroboranes, 4,6-X2B7H9 (X = CH2; S) Studied by Gas Electron Diffraction/Quantum Chemical Calculations and GIAO/NMR
作者： Derek A. Wann , Paul D. Lane , Heather E. Robertson , Josef Holub , Drahomír Hnyk
DOI: 10.1021/IC302776D
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摘要: Gas-phase structure determinations have been performed for arachno-4,6-(CH2)2B7H9 and arachno-4,6-S2B7H9 by combining quantum-chemical calculations gas electron diffraction (GED) data. In addition, the monoanion derivatives of each aforementioned species studied using ab initio calculations. all cases, comparison with experimental (11)B NMR chemical shifts achieved calculating appropriate GIAO-MP2 methods IGLO-II basis set various geometries, both calculated. The parameters calculated geometry obtained from SARACEN GED refinement appeared to be quite reasonable, in general, fit between theoretical δ((11)B) was found consistently good four investigated.
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Sarah L Hinchley, Heather E Robertson, Konstantin B Borisenko, Andrew R Turner, Blair F Johnston, David WH Rankin, Mansour Ahmadian, Jamie N Jones, Alan H Cowley, None, The molecular structure of tetra-tert-butyldiphosphine: an extremely distorted, sterically crowded molecule Dalton Transactions. ,vol. 16, pp. 2469- 2476 ,(2004) , 10.1039/B407908F
Drahomír Hnyk, David W. H. Rankin, Stereochemistry of free boranes and heteroboranes from electron scattering and model chemistries Dalton Transactions. pp. 585- 599 ,(2009) , 10.1039/B806774K
V.A. Sipachev, Calculation of shrinkage corrections in harmonic approximation Journal of Molecular Structure-theochem. ,vol. 121, pp. 143- 151 ,(1985) , 10.1016/0166-1280(85)80054-3
Thomas Onak, James Tseng, Martin Diaz, Dan Tran, Joachin Arias, Sergio Herrera, Dwayne Brown, Application of the ab initio/IGLO/NMR method to the structure confirmation of the [.mu.5,6-BHNR2-nido-2,4-C2B4H6]- ion intermediate observed during the interaction of closo-2,4-C2B5H7 with LiNR2 Inorganic Chemistry. ,vol. 32, pp. 487- 489 ,(1993) , 10.1021/IC00056A024
R. Krishnan, J. S. Binkley, R. Seeger, J. A. Pople, Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions Journal of Chemical Physics. ,vol. 72, pp. 650- 654 ,(1980) , 10.1063/1.438955
Drahomír Hnyk, Josef Holub, Stuart A. Hayes, Mark F. Robinson, Derek A. Wann, Heather E. Robertson, David W. H. Rankin, Molecular structures of arachno-heteroboranes with decaborane frameworks: two Cs-symmetrical azacarba- and carbathiaboranes. Inorganic Chemistry. ,vol. 45, pp. 8442- 8446 ,(2006) , 10.1021/IC061253H
A. D. McLean, G. S. Chandler, Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18 Journal of Chemical Physics. ,vol. 72, pp. 5639- 5648 ,(1980) , 10.1063/1.438980
Jane J. Ott, Benjamin M. Gimarc, Predictions of relative stabilities among series of carborane isomers by the criterion of topological charge stabilization Journal of the American Chemical Society. ,vol. 108, pp. 4303- 4308 ,(1986) , 10.1021/JA00275A011
Drahomír Hnyk, Matthias Hofmann, Paul von Ragué Schleyer, Michael Bühl, David W. H. Rankin, On the Molecular Structure of 7,8-Dicarba-10-thia-nido-undecaborane(10), the First Gaseous 11-Vertex nido Heteroborane Studied by the Combined Electron Diffraction and ab Initio Approach: The NMR Consequence of the Molecular Geometry The Journal of Physical Chemistry. ,vol. 100, pp. 3435- 3440 ,(1996) , 10.1021/JP9516553
Jürgen Gauss, Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts Journal of Chemical Physics. ,vol. 99, pp. 3629- 3643 ,(1993) , 10.1063/1.466161