Structural Studies of nido-(.mu.-Me2B)B5H8, the Unusual Bridging Hydrogens in nido-2-MeB6H9, and nido-2,3-Me2B6H8, and the Predicted Structure of nido-2,4-Me2B6H8 via the Ab Initio/IGLO/NMR Method

1994 ◽  
Vol 33 (24) ◽  
pp. 5471-5476 ◽  
Author(s):  
Thomas P. Onak ◽  
Robert E. Williams
Keyword(s):  
Ab Initio ◽  
Structural Studies ◽  
Nmr Method

The structures of the hypho-compounds B5H 12− and B6H14: Application of the combined ab initio/IGLO/NMR method

1991 ◽  
Vol 2 (4) ◽  
pp. 499-506 ◽  
Author(s):  
Michael Bühl ◽  
Paul Von Ragué Schleyer ◽  
Michael L. McKee
Keyword(s):  
Ab Initio ◽  
Nmr Method

Benzyl(trimethylsilyl)amidolithium: structural studies by ab initio mo and X-RAY crystallographic methods, and comparison with the known structures of dibenzyl and bis(trimethylsilyl) analogues

Polyhedron ◽  
1996 ◽  
Vol 15 (20) ◽  
pp. 3533-3542 ◽  
Author(s):  
David R. Armstrong ◽  
Daniel R. Baker ◽  
Fiona J. Craig ◽  
Robert E. Mulvey ◽  
William Clegg ◽  
...  
Keyword(s):  
Ab Initio ◽  
Structural Studies ◽  
X Ray ◽  
Ab Initio Mo

4,6-Dicarba-8-thia-arachno-nonaborane(10) Revisited. Theoretical Refinement of Its Structure

1999 ◽  
Vol 64 (6) ◽  
pp. 993-1000 ◽  
Author(s):  
Drahomír Hnyk ◽  
Matthias Hofmann ◽  
Paul von Ragué Schleyer
Keyword(s):  
Raman Spectroscopy ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Structural Features ◽  
Ir And Raman Spectroscopy ◽  
Nmr Method ◽  
Ir And Raman ◽  
Rule Out

The structure of the nine-vertex arachno-thiadicarbaborane C2SB6H10 has been established employing the ab initio/IGLO/NMR method. Theoretical IGLO 11B chemical shifts support C and S atom placements at the 4, 6 and 8 positions, respectively, and unambiguously rule out the 4,6,5-C2SB6H10 structural alternative, suggested earlier on the basis of IR and Raman spectroscopy. Important structural features of the 4,6,8-C2SB6H10 geometry include a small B(7)-S(8)-B(9) angle (MP2(fc)/6-31G*: 97.9°) and long S-B bonds (MP2(fc)/6-31G*: 1.905 and 1.924 Å) compared to B-B bonds spanning the 1.71-1.85 Å range.

On ab initio indexing of Laue diffraction patterns

2021 ◽  
Vol 54 (1) ◽  
pp. 333-337
Author(s):  
Adam Morawiec
Keyword(s):  
Data Processing ◽  
Ab Initio ◽  
Reciprocal Lattice ◽  
Structural Studies ◽  
Laue Diffraction ◽  
Automatic Software ◽  
Fully Automatic ◽  
Diffraction Patterns ◽  
The Impact ◽  
Laue Method

The Laue method allows for fast pattern acquisition, but its use in structural studies is limited by the complexity of data processing. In particular, automatic ab initio indexing of Laue patterns is not trivial. This paper describes measures improving the effectiveness of indexing software. The first such measure is to adjust the positions of Laue spots on the basis of a mesh of lines fitted in a consistent way. Two other modifications enlarge the set of cells tested as potential primitive lattice cells. The last modification concerns eliminating solutions representing superlattices of the true reciprocal lattice. The impact of using these schemes on the chances of obtaining correct indexing solutions is illustrated. The described procedures can be implemented to create fully automatic software for ab initio indexing of Laue patterns.

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