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

Blair F. Johnston; David W. H. Rankin; Heather E. Robertson; Russell P. Hughes; Jeffrey R. Lomprey

doi:10.1021/om0205501

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

Organometallics ◽

10.1021/om0205501 ◽

2002 ◽

Vol 21 (22) ◽

pp. 4840-4846 ◽

Cited By ~ 6

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

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N,N-Dimethylthioformamide andN,N-Dimethylthiocarbamoyl Chloride: Molecular Structure by Gas-Phase Electron Diffraction and ab Initio Molecular Orbital and Density Functional Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp022419c ◽

2003 ◽

Vol 107 (23) ◽

pp. 4697-4706 ◽

Cited By ~ 4

Author(s):

Tore H. Johansen ◽

Kolbjørn Hagen

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Molecular Orbital ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Gas Phase Electron Diffraction

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ChemInform Abstract: Molecular Structure of C(GeBr3)4 Determined by Gas-Phase Electron Diffraction and Density Functional Theory Calculations: Implications for the Length and Stability of Ge-C Bonds in Crystalline Semiconductor Solids.

ChemInform ◽

10.1002/chin.199805001 ◽

2010 ◽

Vol 29 (5) ◽

pp. no-no

Author(s):

A. HAALAND ◽

D. J. SHOROKHOV ◽

T. G. STRAND ◽

J. KOUVETAKIS ◽

M. O'KEEFFE

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Electron Diffraction ◽

Gas Phase ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Crystalline Semiconductor ◽

Gas Phase Electron Diffraction

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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

Inorganic Chemistry ◽

10.1021/ic960177n ◽

1996 ◽

Vol 35 (16) ◽

pp. 4713-4718 ◽

Cited By ~ 16

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

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Molecular Structure of C(GeBr3)4Determined by Gas-Phase Electron Diffraction and Density Functional Theory Calculations: Implications for the Length and Stability of Ge−C Bonds in Crystalline Semiconductor Solids

Inorganic Chemistry ◽

10.1021/ic970582u ◽

1997 ◽

Vol 36 (23) ◽

pp. 5198-5201 ◽

Cited By ~ 8

Author(s):

Arne Haaland ◽

Dmitry J. Shorokhov ◽

Tor G. Strand ◽

John Kouvetakis ◽

Michael O'Keeffe

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Electron Diffraction ◽

Gas Phase ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Crystalline Semiconductor ◽

Gas Phase Electron Diffraction

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1,1,2-Triiododisilane (I 2 HSi–SiH 2 I): molecular structure, internal rotation and vibrational properties determined by gas-phase electron diffraction, infrared and Raman spectroscopy, and ab initio molecular orbital- and density functional calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(99)00224-0 ◽

1999 ◽

Vol 509 (1-3) ◽

pp. 237-254 ◽

Cited By ~ 9

Author(s):

T.H. Johansen ◽

K. Hagen ◽

K. Hassler ◽

G. Tekautz ◽

R. Stølevik

Keyword(s):

Molecular Structure ◽

Raman Spectroscopy ◽

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Density Functional Calculations ◽

Density Functional ◽

Vibrational Properties ◽

Infrared And Raman Spectroscopy ◽

Gas Phase Electron Diffraction

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The molecular structure of gaseous dichloro(dimethylamino)phosphane, Cl 2 PN(CH 3 ) 2 , by electron diffraction and density functional theory calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(01)00552-x ◽

2001 ◽

Vol 567-568 ◽

pp. 197-202 ◽

Cited By ~ 4

Author(s):

Polina E. Baskakova ◽

Alexander V. Belyakov ◽

Arne Haaland ◽

Hans Vidar Volden

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Electron Diffraction ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

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Molecular Structure of a Monomeric, Base-Free Metal(I) Amide, TlN[Si(CH3)3]2, by Gas Electron Diffraction and by Density Functional Theory and ab Initio MP2 Calculations

Inorganic Chemistry ◽

10.1021/ic981217l ◽

1999 ◽

Vol 38 (6) ◽

pp. 1118-1120 ◽

Cited By ~ 7

Author(s):

Arne Haaland ◽

Dmitry J. Shorokhov ◽

Hans Vidar Volden ◽

Karl Wilhelm Klinkhammer

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Electron Diffraction ◽

Ab Initio ◽

Density Functional ◽

Gas Electron Diffraction ◽

Functional Theory ◽

Mp2 Calculations ◽

Free Metal

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1,2-Dibromoethyl-trichlorosilane (CH2BrCHBrSiCl3): conformational structure and vibrational properties by gas-phase electron diffraction, infrared and Raman spectroscopy, and ab initio molecular orbital and density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2004.08.003 ◽

2005 ◽

Vol 61 (7) ◽

pp. 1307-1319 ◽

Cited By ~ 2

Author(s):

Tore H. Johansen ◽

Karl Hassler ◽

Alan D. Richardson ◽

Günther Tekautz ◽

Kolbjørn Hagen

Keyword(s):

Density Functional Theory ◽

Raman Spectroscopy ◽

Gas Phase ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Properties ◽

Conformational Structure ◽

Functional Theory ◽

Infrared And Raman Spectroscopy ◽

Gas Phase Electron Diffraction

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Molecular structure of monomeric scandium trichloride by gas electron diffraction and density functional theory calculations on ScCl3 and Sc2Cl6 †

Journal of the Chemical Society Dalton Transactions ◽

10.1039/a803339k ◽

1998 ◽

pp. 2787-2792 ◽

Cited By ~ 14

Author(s):

Arne Haaland ◽

Kjell-Gunnar Martinsen ◽

Dmitry J. Shorokhov ◽

Georgiy V. Girichev ◽

Vasili I. Sokolov

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Electron Diffraction ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Gas Electron Diffraction ◽

Functional Theory

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

Journal of Porphyrins and Phthalocyanines ◽

10.1142/s1088424613500144 ◽

2013 ◽

Vol 17 (03) ◽

pp. 220-228 ◽

Cited By ~ 9

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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