BioNMR
NMR aggregator & online community since 2003
BioNMR    
Learn or help to learn NMR - get free NMR books!
 

Go Back   BioNMR > NMR community > News from NMR blogs
Advanced Search



Jobs Groups Conferences Literature Pulse sequences Software forums Programs Sample preps Web resources BioNMR issues


Webservers
NMR processing:
MDD
NMR assignment:
Backbone:
Autoassign
MARS
UNIO Match
PINE
Side-chains:
UNIO ATNOS-Ascan
NOEs:
UNIO ATNOS-Candid
UNIO Candid
ASDP
Structure from NMR restraints:
Ab initio:
GeNMR
Cyana
XPLOR-NIH
ASDP
UNIO ATNOS-Candid
UNIO Candid
Fragment-based:
BMRB CS-Rosetta
Rosetta-NMR (Robetta)
Template-based:
GeNMR
I-TASSER
Refinement:
Amber
Structure from chemical shifts:
Fragment-based:
WeNMR CS-Rosetta
BMRB CS-Rosetta
Homology-based:
CS23D
Simshift
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:
Shiftcor
UNIO Shiftinspector
LACS
CheckShift
RefDB
NMR model quality:
NOEs, other restraints:
PROSESS
PSVS
RPF scores
iCing
Chemical shifts:
PROSESS
CheShift2
Vasco
iCing
RDCs:
DC
Anisofit
Pseudocontact shifts:
Anisofit
Protein geomtery:
Resolution-by-Proxy
PROSESS
What-If
iCing
PSVS
MolProbity
SAVES2 or SAVES4
Vadar
Prosa
ProQ
MetaMQAPII
PSQS
Eval123D
STAN
Ramachandran Plot
Rampage
ERRAT
Verify_3D
Harmony
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:
camLILA
ccSOL
Camfold
camGroEL
Zyggregator
Isotope labeling:
UPLABEL
Solid-state NMR:
sedNMR


Reply
Thread Tools Search this Thread Rate Thread Display Modes
  #1  
Unread 11-25-2018, 06:02 AM
nmrlearner's Avatar
Senior Member
 
Join Date: Jan 2005
Posts: 23,134
Points: 193,617, Level: 100
Points: 193,617, Level: 100 Points: 193,617, Level: 100 Points: 193,617, Level: 100
Level up: 0%, 0 Points needed
Level up: 0% Level up: 0% Level up: 0%
Activity: 50.7%
Activity: 50.7% Activity: 50.7% Activity: 50.7%
Last Achievements
Award-Showcase
NMR Credits: 0
NMR Points: 193,617
Downloads: 0
Uploads: 0
Default Using hyperpolarised NMR and DFT to rationalise the unexpected hydrogenation of quinazoline to 3,4-dihydroquinazoline

From The DNP-NMR Blog:

Using hyperpolarised NMR and DFT to rationalise the unexpected hydrogenation of quinazoline to 3,4-dihydroquinazoline

Richards, Josh E., Alexander J. J. Hooper, Oliver W. Bayfield, Martin C. R. Cockett, Gordon J. Dear, A. Jonathon Holmes, Richard O. John, et al. “Using Hyperpolarised NMR and DFT to Rationalise the Unexpected Hydrogenation of Quinazoline to 3,4-Dihydroquinazoline.” Chemical Communications 54, no. 73 (2018): 10375–78.


https://doi.org/10.1039/C8CC04826F.


PHIP and SABRE hyperpolarized NMR methods are used to follow the unexpected metal-catalysed hydrogenation of quinazoline (Qu) to 3,4-dihydroquinazoline as the sole product. A solution of [IrCl(IMes)(COD)] in dichloromethane reacts with H2 and Qu to form [IrCl(H)2(IMes)(Qu)2] (2). The addition of methanol then results in its conversion to [Ir(H)2(IMes)(Qu)3]Cl (3) which catalyses the hydrogenation reaction. Density functional theory calculations are used to rationalise a proposed outer sphere mechanism in which (3) converts to [IrCl(H)2(H2)(IMes)(Qu)2]Cl (4) and neutral [Ir(H)3(IMes)(Qu)2](6), both of which are involved in the formation of 3,4-dihydroquinazoline via the stepwise transfer of H+ and H, withH2 identified as the reductant. Successive ligand exchange in 3 results in the production of thermodynamically stable [Ir(H)2(IMes)(3,4-dihydroquinazoline)3]Cl (5).




Go to The DNP-NMR Blog for more info.
Reply With Quote


Did you find this post helpful? Yes | No

Reply
Similar Threads
Thread Thread Starter Forum Replies Last Post
[ASAP] Unlocking Structural Diversity in Gold(III) Hydrides: Unexpected Interplay of cis/trans-Influence on Stability, Insertion Chemistry, and NMR Chemical Shifts
Unlocking Structural Diversity in Gold(III) Hydrides: Unexpected Interplay of cis/trans-Influence on Stability, Insertion Chemistry, and NMR Chemical Shifts Luca Rocchigiani, Julio Fernandez-Cestau, Isabelle Chambrier, Peter Hrobárik, Manfred Bochmann https://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/jacs.8b04478/20180619/images/medium/ja-2018-04478p_0015.gif Journal of the American Chemical Society DOI: 10.1021/jacs.8b04478 http://feeds.feedburner.com/~ff/acs/jacsat?d=yIl2AUoC8zA...
nmrlearner Journal club 0 06-19-2018 08:46 PM
Co-acquisition of hyperpolarised 13C and 15N NMR spectra #DNPNMR
From The DNP-NMR Blog: Co-acquisition of hyperpolarised 13C and 15N NMR spectra #DNPNMR Already I bit older bit still worth to read. Day, Iain J., John C. Mitchell, Martin J. Snowden, and Adrian L. Davis. “Co-Acquisition of Hyperpolarised 13C and 15N NMR Spectra.” Magnetic Resonance in Chemistry 45, no. 12 (2007): 1018–21.
nmrlearner News from NMR blogs 0 06-11-2018 07:38 PM
Surface ligand-directed pair-wise hydrogenation for heterogeneous phase hyperpolarization
From The DNP-NMR Blog: Surface ligand-directed pair-wise hydrogenation for heterogeneous phase hyperpolarization Gloggler, S., et al., Surface ligand-directed pair-wise hydrogenation for heterogeneous phase hyperpolarization. Chem Commun (Camb), 2016. 52(3): p. 605-8. http://www.ncbi.nlm.nih.gov/pubmed/26553609
nmrlearner News from NMR blogs 0 03-14-2016 11:01 PM
Parahydrogen enhanced NMR reveals correlations in selective hydrogenation of triple bonds over supported Pt catalyst
From The DNP-NMR Blog: Parahydrogen enhanced NMR reveals correlations in selective hydrogenation of triple bonds over supported Pt catalyst Zhou, R., et al., Parahydrogen enhanced NMR reveals correlations in selective hydrogenation of triple bonds over supported Pt catalyst. Phys Chem Chem Phys, 2015. 17(39): p. 26121-9. http://www.ncbi.nlm.nih.gov/pubmed/26376759
nmrlearner News from NMR blogs 0 02-17-2016 07:50 PM
[NMR paper] NMR spectroscopy reveals unexpected structural variation at the protein-protein interface in MHC class I molecules.
NMR spectroscopy reveals unexpected structural variation at the protein-protein interface in MHC class I molecules. NMR spectroscopy reveals unexpected structural variation at the protein-protein interface in MHC class I molecules. J Biomol NMR. 2013 Sep 5; Authors: Beerbaum M, Ballaschk M, Erdmann N, Schnick C, Diehl A, Uchanska-Ziegler B, Ziegler A, Schmieder P Abstract ?2-Microglobulin (?2m) is a small, monomorphic protein non-covalently bound to the heavy chain (HC) in polymorphic major histocompatibility complex (MHC) class I...
nmrlearner Journal club 0 09-06-2013 06:52 PM
Kinetic Study of Propylene Hydrogenation over Pt/Al2O3 by Parahydrogen-Induced Polarization
From The DNP-NMR Blog: Kinetic Study of Propylene Hydrogenation over Pt/Al2O3 by Parahydrogen-Induced Polarization Salnikov, O.G., et al., Kinetic Study of Propylene Hydrogenation over Pt/Al2O3 by Parahydrogen-Induced Polarization. Appl. Magn. Reson., 2012. 44(1-2): p. 279-288. http://dx.doi.org/10.1007/s00723-012-0400-3
nmrlearner News from NMR blogs 0 08-08-2013 03:41 AM
NMR of hyperpolarised probes
From the The DNP-NMR Blog: NMR of hyperpolarised probes Witte, C. and L. Schroder, NMR of hyperpolarised probes. NMR Biomed, 2012: p. n/a-n/a. http://www.ncbi.nlm.nih.gov/pubmed/23033215
nmrlearner News from NMR blogs 0 04-15-2013 08:52 AM
[Question from NMRWiki Q&A forum] Unexpected Echo intensity increase in DOSY
Unexpected Echo intensity increase in DOSY Hi, I ran a typical dosy expt and got an unexpected increase onecho intensity in the begining of the array.The first 3 points have increasing intensity, then it goesdown more or less as guaussian. Did anybody here ever see that?It would make sense if i start with a present gradienton the opposite direction, but i didnt. pulse sequence=stebpgp1s, bruker bipol. grad. with spoil grad.Gradients are arrayed from 2% to 60%.Liquid sample on DMSO, Molec. Weight ca. 6000, T=25C.
nmrlearner News from other NMR forums 0 06-01-2012 07:46 AM


Thread Tools Search this Thread
Search this Thread:

Advanced Search
Display Modes Rate This Thread
Rate This 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 Off
Trackbacks are Off
Pingbacks are Off
Refbacks are Off



BioNMR advertisements to pay for website hosting and domain registration. Nobody does it for us.



Powered by vBulletin® Version 3.7.3
Copyright ©2000 - 2024, Jelsoft Enterprises Ltd.
Copyright, BioNMR.com, 2003-2013
Search Engine Friendly URLs by vBSEO 3.6.0

All times are GMT. The time now is 10:17 AM.


Map