Structures of, and Related Consequences of Deprotonation on, Two C-s-Symmetric Arachno Nine-Vertex Heteroboranes, 4,6-X2B7H9 (X = CH2; S) Studied by Gas Electron Diffraction/Quantum Chemical Calculations and GIAO/NMR

0397220 - ÚACH 2014 RIV US eng J - Journal Article
Wann, D. A. - Lane, P. D. - Robertson, H. E. - Holub, Josef - Hnyk, Drahomír
Structures of, and Related Consequences of Deprotonation on, Two C-s-Symmetric Arachno Nine-Vertex Heteroboranes, 4,6-X2B7H9 (X = CH2; S) Studied by Gas Electron Diffraction/Quantum Chemical Calculations and GIAO/NMR.
Inorganic Chemistry. Roč. 52, č. 8 (2013), s. 4502-4508. ISSN 0020-1669. E-ISSN 1520-510X
R&D Projects: GA ČR GAP208/10/2269
Institutional support: RVO:61388980
Keywords : GAUSSIAN-BASIS SETS * CORRELATED MOLECULAR CALCULATIONS * AB-INITIO CALCULATIONS
Subject RIV: CA - Inorganic Chemistry
Impact factor: 4.794, year: 2013

Gas-phase structure determinations have been performed for arachno-4,6-(CH2)(2)B7H9 and arachno-4,6-S2B7H9 by combining quantum-chemical calculations and gas electron diffraction (GED) data. In addition, the monoanion derivatives of each of the aforementioned species have been studied using ab initio calculations. In all cases, comparison with experimental B-11 NMR chemical shifts have been achieved by calculating the appropriate NMR chemical shifts using GIAO-MP2 methods and the IGLO-II basis set for various geometries, both experimental and calculated. The NMR parameters calculated for the geometry obtained from the SARACEN GED refinement appeared to be quite reasonable, and in general, the fit between theoretical and experimental delta(B-11) NMR was found to be consistently good for all four species investigated.
Permanent Link: http://hdl.handle.net/11104/0224829