Dissociation Energies, Vibrational Frequencies, and13C NMR Chemical Shifts of the 18-Electron Species [M(CO)6]n(M = Hf−Ir, Mo, Tc, Ru, Cr, Mn, Fe). A Density Functional Study

Andreas W. Ehlers; Yosadara Ruiz-Morales; Evert Jan Baerends; Tom Ziegler

doi:10.1021/ic970223z

Dissociation Energies, Vibrational Frequencies, and13C NMR Chemical Shifts of the 18-Electron Species [M(CO)6]n(M = Hf−Ir, Mo, Tc, Ru, Cr, Mn, Fe). A Density Functional Study

Inorganic Chemistry ◽

10.1021/ic970223z ◽

1997 ◽

Vol 36 (22) ◽

pp. 5031-5036 ◽

Cited By ~ 58

Author(s):

Andreas W. Ehlers ◽

Yosadara Ruiz-Morales ◽

Evert Jan Baerends ◽

Tom Ziegler

Keyword(s):

Density Functional ◽

Chemical Shifts ◽

Vibrational Frequencies ◽

Functional Study ◽

Density Functional Study ◽

Nmr Chemical Shifts ◽

Dissociation Energies

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103Rh NMR Chemical Shifts in Organometallic Complexes: A Combined Experimental and Density Functional Study

Chemistry - A European Journal ◽

10.1002/chem.200305671 ◽

2004 ◽

Vol 10 (16) ◽

pp. 4029-4040 ◽

Cited By ~ 36

Author(s):

Laura Orian ◽

Annalisa Bisello ◽

Saverio Santi ◽

Alberto Ceccon ◽

Giacomo Saielli

Keyword(s):

Density Functional ◽

Chemical Shifts ◽

Organometallic Complexes ◽

Functional Study ◽

Density Functional Study ◽

Nmr Chemical Shifts

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29Si NMR Chemical Shifts of Siloxanes: Ab Initio and Density Functional Study

Organosilicon Chemistry Set ◽

10.1002/9783527620777.ch56d ◽

2008 ◽

pp. 334-338

Author(s):

Georgios Tsantes ◽

Norbert Auner ◽

Thomas Mller

Keyword(s):

Ab Initio ◽

Density Functional ◽

Chemical Shifts ◽

Functional Study ◽

29Si Nmr ◽

Density Functional Study ◽

Nmr Chemical Shifts

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Medium Effects on51V NMR Chemical Shifts: A Density Functional Study

Chemistry - A European Journal ◽

10.1002/1521-3765(20011015)7:20<4487::aid-chem4487>3.0.co;2-g ◽

2001 ◽

Vol 7 (20) ◽

pp. 4487-4494 ◽

Cited By ~ 67

Author(s):

Michael Bühl ◽

Michele Parrinello

Keyword(s):

Density Functional ◽

Chemical Shifts ◽

Functional Study ◽

Medium Effects ◽

Density Functional Study ◽

Nmr Chemical Shifts

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Peroxovanadate Imidazole Complexes as Catalysts for Olefin Epoxidation: Density Functional Study of Dynamics,51V NMR Chemical Shifts, and Mechanism

Journal of the American Chemical Society ◽

10.1021/ja039436f ◽

2004 ◽

Vol 126 (10) ◽

pp. 3310-3320 ◽

Cited By ~ 47

Author(s):

Michael Bühl ◽

Rachel Schurhammer ◽

Petra Imhof

Keyword(s):

Density Functional ◽

Chemical Shifts ◽

Functional Study ◽

Olefin Epoxidation ◽

Density Functional Study ◽

Nmr Chemical Shifts ◽

51V Nmr ◽

Imidazole Complexes

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Density Functional Study of the13C NMR Chemical Shifts in Small-to-Medium-Diameter Infinite Single-Walled Carbon Nanotubes

The Journal of Physical Chemistry A ◽

10.1021/jp064540f ◽

2006 ◽

Vol 110 (43) ◽

pp. 11995-12004 ◽

Cited By ~ 57

Author(s):

Eva Zurek ◽

Chris J. Pickard ◽

Brian Walczak ◽

Jochen Autschbach

Keyword(s):

Carbon Nanotubes ◽

Density Functional ◽

Chemical Shifts ◽

Single Walled Carbon Nanotubes ◽

Functional Study ◽

Density Functional Study ◽

Nmr Chemical Shifts ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes ◽

Medium Diameter

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On the Origin of 35/37Cl Isotope Effects on 195Pt NMR Chemical Shifts. A Density Functional Study

Journal of Chemical Theory and Computation ◽

10.1021/ct300105q ◽

2012 ◽

Vol 8 (4) ◽

pp. 1344-1350 ◽

Cited By ~ 14

Author(s):

John C. Davis ◽

Michael Bühl ◽

Klaus R. Koch

Keyword(s):

Density Functional ◽

Chemical Shifts ◽

Isotope Effects ◽

Functional Study ◽

Density Functional Study ◽

Nmr Chemical Shifts

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Density Functional Study of the13C NMR Chemical Shifts in Single-Walled Carbon Nanotubes with Stone−Wales Defects

The Journal of Physical Chemistry C ◽

10.1021/jp803180v ◽

2008 ◽

Vol 112 (31) ◽

pp. 11744-11750 ◽

Cited By ~ 40

Author(s):

Eva Zurek ◽

Chris J. Pickard ◽

Jochen Autschbach

Keyword(s):

Carbon Nanotubes ◽

Density Functional ◽

Chemical Shifts ◽

Single Walled Carbon Nanotubes ◽

Functional Study ◽

Density Functional Study ◽

Nmr Chemical Shifts ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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A Density Functional Study of the13C NMR Chemical Shifts in Functionalized Single-Walled Carbon Nanotubes

Journal of the American Chemical Society ◽

10.1021/ja069110h ◽

2007 ◽

Vol 129 (14) ◽

pp. 4430-4439 ◽

Cited By ~ 39

Author(s):

Eva Zurek ◽

Chris J. Pickard ◽

Jochen Autschbach

Keyword(s):

Carbon Nanotubes ◽

Density Functional ◽

Chemical Shifts ◽

Single Walled Carbon Nanotubes ◽

Functional Study ◽

Density Functional Study ◽

Nmr Chemical Shifts ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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29Si NMR Chemical Shifts of Siloxanes: Ab Initio and Density Functional Study

Organosilicon Chemistry V ◽

10.1002/9783527619924.ch56 ◽

2008 ◽

pp. 334-338 ◽

Cited By ~ 2

Author(s):

Georgios Tsantes ◽

Norbert Auner ◽

Thomas Mller

Keyword(s):

Ab Initio ◽

Density Functional ◽

Chemical Shifts ◽

Functional Study ◽

29Si Nmr ◽

Density Functional Study ◽

Nmr Chemical Shifts

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Substituent Effects on103Rh NMR Chemical Shifts and Reactivities. A Density Functional Study

Organometallics ◽

10.1021/om960615y ◽

1997 ◽

Vol 16 (2) ◽

pp. 261-267 ◽

Cited By ~ 18

Author(s):

Michael Bühl

Keyword(s):

Density Functional ◽

Chemical Shifts ◽

Substituent Effects ◽

Functional Study ◽

Density Functional Study ◽

Nmr Chemical Shifts

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