Theoretical Studies of Vanadium Complexes: Reactivities and 51V NMR Chemical Shifts in Solution

High Performance Computing in Science and Engineering, Munich 2004 ◽

10.1007/3-540-26657-7_17 ◽

2005 ◽

pp. 189-198

Author(s):

Michael Bühl ◽

Rachel Schurhammer ◽

Petra Imhof

Keyword(s):

Chemical Shifts ◽

Vanadium Complexes ◽

Theoretical Studies ◽

Nmr Chemical Shifts ◽

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29Si NMR Chemical Shifts of Four- and Five-Membered Organosilacycles: Experimental and Theoretical Studies

10.1002/chin.200517299 ◽

2005 ◽

Vol 36 (17) ◽

Author(s):

Katja Strohfeldt ◽

Katrin Andres ◽

Ruediger Bertermann ◽

Eric Wack ◽

Martin Kaupp ◽

...

Keyword(s):

Chemical Shifts ◽

29Si Nmr ◽

Theoretical Studies ◽

Nmr Chemical Shifts ◽

Experimental And Theoretical Studies

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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 ◽

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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Experimental and theoretical studies on group 1 metallacarboranes: Synthesis, structure and ab initio calculations of the NMR chemical shifts of the 1-(THF)-1-(TMEDA)-1-Na-2,4-(SiMe3)2-2,4-C2B4H5 and related carboranes1Dedicated to Professor Kenneth Wade, with all best wishes, of University of Durham, UK, on the occasion of his 65th birthday.1

Journal of Organometallic Chemistry ◽

10.1016/s0022-328x(97)00556-1 ◽

1998 ◽

Vol 550 (1-2) ◽

pp. 409-422 ◽

Author(s):

Maria B Ezhova ◽

Hongming Zhang ◽

John A Maguire ◽

Narayan S Hosmane

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Chemical Shifts ◽

Theoretical Studies ◽

65Th Birthday ◽

Nmr Chemical Shifts ◽

Experimental And Theoretical Studies ◽

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29Si NMR Chemical Shifts of Four- and Five-Membered Organosilacycles: Experimental and Theoretical Studies

Organosilicon Chemistry V ◽

10.1002/9783527619924.ch55 ◽

2008 ◽

pp. 329-333 ◽

Author(s):

Katja Strohfeldt ◽

Katrin Andres ◽

Rdiger Bertermann ◽

Eric Wack ◽

Martin Kaupp ◽

...

Keyword(s):

Chemical Shifts ◽

29Si Nmr ◽

Theoretical Studies ◽

Nmr Chemical Shifts ◽

Experimental And Theoretical Studies

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51V NMR Chemical Shifts Calculated from QM/MM Models of Peroxo Forms of Vanadium Haloperoxidases

The Journal of Physical Chemistry B ◽

10.1021/jp8109308 ◽

2009 ◽

Vol 113 (13) ◽

pp. 4456-4465 ◽

Author(s):

K. R. Geethalakshmi ◽

Mark P. Waller ◽

Walter Thiel ◽

Michael Bühl

Keyword(s):

Chemical Shifts ◽

Nmr Chemical Shifts ◽

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Theoretical Studies on Hydrogen Bonding, NMR Chemical Shifts and Electron Density Topography in α, β and γ-Cyclodextrin Conformers

The Journal of Physical Chemistry A ◽

10.1021/jp074539w ◽

2007 ◽

Vol 111 (51) ◽

pp. 13583-13589 ◽

Author(s):

Rahul V. Pinjari ◽

Kaustubh A. Joshi ◽

Shridhar P. Gejji

Keyword(s):

Hydrogen Bonding ◽

Electron Density ◽

Chemical Shifts ◽

Theoretical Studies ◽

Nmr Chemical Shifts

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29Si NMR Chemical Shifts of Four- and Five-Membered Organosilacycles: Experimental and Theoretical Studies

Organosilicon Chemistry Set ◽

10.1002/9783527620777.ch55d ◽

2008 ◽

pp. 329-333

Author(s):

Katja Strohfeldt ◽

Katrin Andres ◽

Rdiger Bertermann ◽

Eric Wack ◽

Martin Kaupp ◽

...

Keyword(s):

Chemical Shifts ◽

29Si Nmr ◽

Theoretical Studies ◽

Nmr Chemical Shifts ◽

Experimental And Theoretical Studies

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Studies directed toward the prediction of the oxidative reactivity of vanadium peroxo complexes in water. Correlations between the nature of the ligands and 51V-NMR chemical shifts

Journal of Molecular Catalysis A Chemical ◽

10.1016/1381-1169(95)00143-3 ◽

1995 ◽

Vol 104 (2) ◽

pp. 159-169 ◽

Author(s):

Valeria Conte ◽

Fulvio Di Furia ◽

Stefano Moro

Keyword(s):

Chemical Shifts ◽

Peroxo Complexes ◽

Nmr Chemical Shifts ◽

51V Nmr ◽

Oxidative Reactivity

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51V NMR Chemical Shifts Calculated from QM/MM Models of Vanadium Chloroperoxidase

Chemistry - A European Journal ◽

10.1002/chem.200700295 ◽

2007 ◽

Vol 13 (17) ◽

pp. 4723-4732 ◽

Author(s):

Mark P. Waller ◽

Michael Bühl ◽

K. R. Geethalakshmi ◽

Dongqi Wang ◽

Walter Thiel

Keyword(s):

Chemical Shifts ◽

Nmr Chemical Shifts ◽

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51V NMR Chemical Shifts from Quantum-Mechanical/Molecular-Mechanical Models of Vanadium Bromoperoxidase

The Journal of Physical Chemistry B ◽

10.1021/jp800580n ◽

2008 ◽

Vol 112 (18) ◽

pp. 5813-5823 ◽

Author(s):

Mark P. Waller ◽

K. R. Geethalakshmi ◽

Michael Bühl

Keyword(s):

Chemical Shifts ◽

Quantum Mechanical ◽

Nmr Chemical Shifts ◽

51V Nmr ◽

Mechanical Models

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