Probing the generality of spin crossover complex T½ vs ligand 15N NMR chemical shift correlations: towards predictable tuning

2021 ◽  
Author(s):  
Luca Bondi ◽  
Santiago Rodríguez-Jiménez ◽  
Humphrey Feltham ◽  
Anna L. Garden ◽  
Sally Brooker
Keyword(s):  
Chemical Shift ◽  
Spin Crossover ◽  
15N Nmr ◽  
Nmr Chemical Shift ◽  
Methyl Phenyl

Four new bidentate 5-(Z-pyridine)-4-(4-methyl-phenyl)-3-phenyl-1,2,4-triazole ligands LpytZ (meta-Z = CF3, Br, F, Me) and the corresponding family of [FeII(LpytZ)2(NCBH3)2] complexes, in addition to the literature unsubstituted analogue [FeII(LpytH)2(NCBH3)2], are prepared and...

1H, 13C and 15N NMR chemical shift assignments of A. thaliana RCD1 RST

2017 ◽  
Vol 11 (2) ◽  
pp. 207-210 ◽  
Author(s):  
Helena Tossavainen ◽  
Maarit Hellman ◽  
Julia P. Vainonen ◽  
Jaakko Kangasjärvi ◽  
Perttu Permi
Keyword(s):  
Chemical Shift ◽  
15N Nmr ◽  
Chemical Shift Assignments ◽  
Nmr Chemical Shift ◽  
Nmr Chemical Shift Assignments

Hydrogen bond length and 15N NMR chemical shift of the glycine residue of some oligopeptides in the solid state

1991 ◽  
Vol 245 (1-2) ◽  
pp. 69-80 ◽  
Author(s):  
Shigeki Kuroki ◽  
Naoki Asakawa ◽  
Shinji Ando ◽  
Isao Ando ◽  
Akira Shoji ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Solid State ◽  
Chemical Shift ◽  
Bond Length ◽  
15N Nmr ◽  
Nmr Chemical Shift ◽  
Glycine Residue ◽  
Hydrogen Bond Length

15N NMR Chemical Shift Tensors of Substituted Hexaazaisowurtzitanes:  The Intermediates in the Synthesis of CL-20†

2004 ◽  
Vol 108 (14) ◽  
pp. 2638-2644 ◽  
Author(s):  
Jacalyn S. Clawson ◽  
Karen L. Anderson ◽  
Ronald J. Pugmire ◽  
David M. Grant
Keyword(s):  
Chemical Shift ◽  
15N Nmr ◽  
Nmr Chemical Shift ◽  
Chemical Shift Tensors

Modeling 15N NMR chemical shift changes in protein backbone with pressure

2016 ◽  
Vol 145 (8) ◽  
pp. 085104 ◽  
Author(s):  
Giovanni La Penna ◽  
Yoshiharu Mori ◽  
Ryo Kitahara ◽  
Kazuyuki Akasaka ◽  
Yuko Okamoto
Keyword(s):  
Chemical Shift ◽  
15N Nmr ◽  
Protein Backbone ◽  
Nmr Chemical Shift

ChemInform Abstract: Nitranions and Their Precursors: Charge Density Rearrangements and 15N NMR Chemical Shift Changes

ChemInform ◽  
2010 ◽  
Vol 24 (7) ◽  
pp. no-no
Author(s):  
C. GATTI ◽  
A. PONTI ◽  
A. GAMBA ◽  
G. PAGANI
Keyword(s):  
Chemical Shift ◽  
Charge Density ◽  
15N Nmr ◽  
Nmr Chemical Shift

Measurement and calculation of 13C and 15N NMR chemical-shift tensors of a push–pull ethylene

2009 ◽  
Vol 87 (4) ◽  
pp. 563-570 ◽  
Author(s):  
Saeed K. Amini ◽  
Mohsen Tafazzoli ◽  
Hilary A. Jenkins ◽  
Gillian R. Goward ◽  
Alex D. Bain
Keyword(s):  
Double Bond ◽  
Chemical Shift ◽  
Charge Density ◽  
Density Functional ◽  
The Other ◽  
15N Nmr ◽  
Nmr Chemical Shift ◽  
Strong Electron ◽  
Chemical Shift Tensors ◽  
Donor And Acceptor

Methyl 3-dimethylamino-2-cyanocrotonate (MDACC) has a remarkably weak carbon–carbon double bond. It has strong electron-withdrawing groups on one end and electron-donating groups on the other: a so-called push–pull ethylene. To investigate this unusual electronic structure, we have determined the crystal structure and measured both the 13C and 15N NMR chemical-shift tensors. These measurements are supplemented by shielding-tensor calculations done with density functional methods. The large difference (approximately 100 ppm) between isotropic chemical shifts of the two alkenyl carbons reflects a large charge release from the electron-donating side of C=C double bond to the electron-withdrawing groups. Comparison of the calculated orientations of the principal components of the alkenyl carbons obtained from ab initio calculations shows that the primary changes in charge density occur in the molecular plane. On the other hand, smaller charge density changes above and below the plane of the C=C double bond establish the conjugation of donor and acceptor groups with π* and π molecular orbitals of the central double bond, respectively, which lowers the barrier to rotation about this bond.

Systematic investigation of DFT-GIAO 15N NMR chemical shift prediction using B3LYP/cc-pVDZ: application to studies of regioisomers, tautomers, protonation states and N-oxides

2017 ◽  
Vol 15 (4) ◽  
pp. 928-936 ◽  
Author(s):  
Dongyue Xin ◽  
Charles Avery Sader ◽  
Udo Fischer ◽  
Klaus Wagner ◽  
Paul-James Jones ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Structure Elucidation ◽  
Organic Molecules ◽  
Prediction Method ◽  
Systematic Investigation ◽  
15N Nmr ◽  
Nmr Chemical Shift ◽  
Chemical Shift Prediction ◽  
Wide Range

A powerful and accurate 15N chemical shift prediction method applied to the structure elucidation of a wide range of nitrogen-containing organic molecules.

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