NMR chemical shift analysis decodes olefin oligo- and polymerization activity of d0 group 4 metal complexes [Chemistry]

		BioNMR > Educational resources > Journal club
NMR chemical shift analysis decodes olefin oligo- and polymerization activity of d0 group 4 metal complexes [Chemistry]

Webservers

NMR processing:

MDD

NMR assignment:

Backbone:

Side-chains:

NOEs:

Structure from NMR restraints:

Ab initio:

Fragment-based:

Rosetta-NMR (Robetta)

Template-based:

GeNMR

I-TASSER

Refinement:

Amber

Structure from chemical shifts:

Fragment-based:

Homology-based:

Torsion angles from chemical shifts:

Preditor

TALOS

Promega- Proline

Secondary structure from chemical shifts:

CSI (via RCI server)

TALOS

MICS caps, β-turns

d2D

PECAN

Flexibility from chemical shifts:

RCI

Interactions from chemical shifts:

HADDOCK

Chemical shifts re-referencing:

NMR model quality:

NOEs, other restraints:

Chemical shifts:

RDCs:

Pseudocontact shifts:

Protein geomtery:

SAVES2 or SAVES4

Quality Control Check

NMR spectrum prediction:

FANDAS

MestReS

V-NMR

Flexibility from structure:

Backbone S2

Methyl S2

B-factor

Molecular dynamics:

Gromacs

Amber

Antechamber

Chemical shifts prediction:

From structure:

Shiftx2

Sparta+

Camshift

CH3shift- Methyl

ArShift- Aromatic

ShiftS

Proshift

PPM

CheShift-2- Cα

From sequence:

Shifty

Camcoil

Poulsen_rc_CS

Disordered proteins:

MAXOCC

Format conversion & validation:

CCPN

From NMR-STAR 3.1

Validate NMR-STAR 3.1

NMR sample preparation:

Protein disorder:

DisMeta

Protein solubility:

Isotope labeling:

Solid-state NMR:

View First Unread

Thread Tools

Search this Thread

Rate Thread

Display Modes

06-27-2018, 01:51 AM

nmrlearner

Senior Member

Join Date: Jan 2005

Posts: 23,187

Points: 193,617, Level: 100

Level up: 0%, 0 Points needed

Activity: 50.7%

Last Achievements

Award-Showcase

NMR Credits: 0

NMR Points: 193,617

Downloads: 0

Uploads: 0

NMR chemical shift analysis decodes olefin oligo- and polymerization activity of d0 group 4 metal complexes [Chemistry]

NMR chemical shift analysis decodes olefin oligo- and polymerization activity of d0 group 4 metal complexes [Chemistry]

Christopher P. Gordon, Satoru Shirase, Keishi Yamamoto, Richard A. Andersen, Odile Eisenstein, Christophe Coperet...
Date: 2018-06-26

d0 metal-alkyl complexes (M = Ti, Zr, and Hf) show specific activity and selectivity in olefin polymerization and oligomerization depending on their ligand set and charge. Here, we show by a combined experimental and computational study that the 13C NMR chemical shift tensors of the ?-carbon of metal alkyls that... Read More

PNAS:
Number: 26
Volume: 115

Did you find this post helpful?

Similar Threads
Thread	Thread Starter	Forum	Replies	Last Post
Molecularand Silica-Supported Molybdenum Alkyne MetathesisCatalysts: Influence of Electronics and Dynamics on Activity Revealedby Kinetics, Solid-State NMR, and Chemical Shift Analysis Molecularand Silica-Supported Molybdenum Alkyne MetathesisCatalysts: Influence of Electronics and Dynamics on Activity Revealedby Kinetics, Solid-State NMR, and Chemical Shift Analysis Deven P. Estes, Christopher P. Gordon, Alexey Fedorov, Wei-Chih Liao, Henrike Ehrhorn, Celine Bittner, Manuel Luca Zier, Dirk Bockfeld, Ka Wing Chan, Odile Eisenstein, Christophe Raynaud, Matthias Tamm and Christophe Cope?ret http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/jacs.7b09934/20171119/images/medium/ja-2017-09934n_0009.gif Journal of the...	nmrlearner	Journal club	0	11-29-2017 09:22 AM
Elucidatingthe Link between NMR Chemical Shifts andElectronic Structure in d0 Olefin Metathesis Catalysts Elucidatingthe Link between NMR Chemical Shifts andElectronic Structure in d0 Olefin Metathesis Catalysts Ste?phanie Halbert, Christophe Cope?ret, Christophe Raynaud and Odile Eisenstein http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/jacs.5b12597/20160209/images/medium/ja-2015-12597d_0011.gif Journal of the American Chemical Society DOI: 10.1021/jacs.5b12597 http://feeds.feedburner.com/~ff/acs/jacsat?d=yIl2AUoC8zA http://feeds.feedburner.com/~r/acs/jacsat/~4/G_LlapGatAI	nmrlearner	Journal club	0	02-10-2016 08:05 AM
Cyclo-P3 Complexes of Vanadium:Redox Properties and Origin of the 31P NMR Chemical Shift Cyclo-P3 Complexes of Vanadium:Redox Properties and Origin of the 31P NMR Chemical Shift Balazs Pinter, Kyle T. Smith, Masahiro Kamitani, Eva M. Zolnhofer, Ba L. Tran, Skye Fortier, Maren Pink, Gang Wu, Brian C. Manor, Karsten Meyer, Mu-Hyun Baik and Daniel J. Mindiola http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/jacs.5b10074/20151125/images/medium/ja-2015-10074a_0015.gif Journal of the American Chemical Society DOI: 10.1021/jacs.5b10074 http://feeds.feedburner.com/~ff/acs/jacsat?d=yIl2AUoC8zA...	nmrlearner	Journal club	0	11-26-2015 12:22 PM
[NMR paper] NMR study into the mechanism of recognition of the degree of polymerization by oligo/polysialic acid antibodies. NMR study into the mechanism of recognition of the degree of polymerization by oligo/polysialic acid antibodies. http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles NMR study into the mechanism of recognition of the degree of polymerization by oligo/polysialic acid antibodies. Bioorg Med Chem. 2013 Oct 1;21(19):6069-76 Authors: Hanashima S, Sato C, Tanaka H, Takahashi T, Kitajima K, Yamaguchi Y Abstract Oligo/polysialic acids consisting...	nmrlearner	Journal club	0	04-08-2014 08:02 PM
Formation of Trivalent Zirconocene Complexes from ansa-Zirconocene-Based Olefin-Polymerization Precatalysts: An EPR- and NMR-Spectroscopic Study Formation of Trivalent Zirconocene Complexes from ansa-Zirconocene-Based Olefin-Polymerization Precatalysts: An EPR- and NMR-Spectroscopic Study Taylor N. Lenton, John E. Bercaw, Valentina N. Panchenko, Vladimir A. Zakharov, Dmitrii E. Babushkin, Igor E. Soshnikov, Evgenii P. Talsi and Hans H. Brintzinger http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/ja403170u/aop/images/medium/ja-2013-03170u_0011.gif Journal of the American Chemical Society DOI: 10.1021/ja403170u http://feeds.feedburner.com/~ff/acs/jacsat?d=yIl2AUoC8zA...	nmrlearner	Journal club	0	07-11-2013 12:07 PM
[NMR paper] Practical use of chemical shift databases for protein solid-state NMR: 2D chemical shift maps and amino-acid assignment with secondary-structure information. Practical use of chemical shift databases for protein solid-state NMR: 2D chemical shift maps and amino-acid assignment with secondary-structure information. Practical use of chemical shift databases for protein solid-state NMR: 2D chemical shift maps and amino-acid assignment with secondary-structure information. J Biomol NMR. 2013 Apr 28; Authors: Fritzsching KJ, Yang Y, Schmidt-Rohr K, Hong M Abstract We introduce a Python-based program that utilizes the large database of (13)C and (15)N chemical shifts in the Biological Magnetic...	nmrlearner	Journal club	0	04-30-2013 10:21 PM
Solid-State 91Zr NMR Spectroscopy Studies of Zirconocene Olefin Polymerization Catalyst Precursors Solid-State 91Zr NMR Spectroscopy Studies of Zirconocene Olefin Polymerization Catalyst Precursors Aaron J. Rossini, Ivan Hung, Samuel A. Johnson, Carla Slebodnick, Mike Mensch, Paul A. Deck and Robert W. Schurko http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/ja107749b/aop/images/medium/ja-2010-07749b_0012.gif Journal of the American Chemical Society DOI: 10.1021/ja107749b http://feeds.feedburner.com/~ff/acs/jacsat?d=yIl2AUoC8zA http://feeds.feedburner.com/~r/acs/jacsat/~4/GGw8Igo70Jo	nmrlearner	Journal club	0	12-03-2010 08:52 PM
[NMR paper] 15N NMR assignments and chemical shift analysis of uniformly labeled 15N calbindin D9 15N NMR assignments and chemical shift analysis of uniformly labeled 15N calbindin D9k in the apo, (Cd2+)1 and (Ca2+)2 states. Related Articles 15N NMR assignments and chemical shift analysis of uniformly labeled 15N calbindin D9k in the apo, (Cd2+)1 and (Ca2+)2 states. FEBS Lett. 1992 Jun 1;303(2-3):136-40 Authors: Skelton NJ, Akke M, Kördel J, Thulin E, Forsén S, Chazin WJ 15N has been uniformly incorporated into the EF-hand Ca(2+)-binding protein calbindin D9k so that heteronuclear experiments can be used to further characterize the...	nmrlearner	Journal club	0	08-21-2010 11:41 PM

« Previous Thread | Next Thread »

Posting Rules
You may not post new threads You may not post replies You may not post attachments You may not edit your posts BB code is On Smilies are On [IMG] code is On HTML code is On Trackbacks are Off Pingbacks are Off Refbacks are Off