Molecular Structure of Dimethyldichlorotitanium(IV) by Gas-Phase Electron Diffraction, IR and NMR Spectroscopies, and Density Functional Theory Calculations. Unexpected Distortion from Tetrahedral Coordination Geometry

1996 ◽  
Vol 35 (16) ◽  
pp. 4713-4718 ◽  
Author(s):  
G. Sean McGrady ◽  
Anthony J. Downs ◽  
Donald C. McKean ◽  
Arne Haaland ◽  
Wolfgang Scherer ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Coordination Geometry ◽  
Tetrahedral Coordination ◽  
Functional Theory ◽  
Gas Phase Electron Diffraction

Molecular Structure of Ru(η-C5Me5)(η-C5F5) by Gas-Phase Electron Diffraction and Density Functional Theory

2002 ◽  
Vol 21 (22) ◽  
pp. 4840-4846 ◽  
Author(s):  
Blair F. Johnston ◽  
David W. H. Rankin ◽  
Heather E. Robertson ◽  
Russell P. Hughes ◽  
Jeffrey R. Lomprey
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Density Functional ◽  
Functional Theory ◽  
Gas Phase Electron Diffraction

Molecular structure and tautomers of [30]trithia-2,3,5,10,12,13,15,20,22,23,25,30-dodecaazahexaphyrin

2013 ◽  
Vol 17 (03) ◽  
pp. 220-228 ◽  
Author(s):  
Yuriy A. Zhabanov ◽  
Alexander V. Zakharov ◽  
Sergei A. Shlykov ◽  
Olga N. Trukhina ◽  
Elena A. Danilova ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Equilibrium Structure ◽  
Mass Spectrometric ◽  
Basis Sets ◽  
Functional Theory ◽  
Mass Spectrometric Experiment

The gas-phase molecular structure of the unsubstituted [30]trithia-2,3,5,10,12,13,15,20,22,23,25,30-dodecaazahexaphyrin (C30H15N15S3) has been studied by a synchronous gas electron diffraction and mass spectrometric experiment and density functional theory calculations using the B3LYP hybrid method and cc-pVTZ basis sets. The molecule has an equilibrium structure of D 3h symmetry with a planar macrocycle and the thiadiazole rings oriented in such a way that the sulfur atoms point outwards from the inner cavity. Tautomers of this compound have been studied by DFT computations.

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