Hydroacridines: part 29.15N NMR chemical shifts of 9-substituted 1,2,3,4,5,6,7,8-octahydroacridines and theirN-oxides-Taft, Swain-Lupton, and other types of linear correlations

2008 ◽  
Vol 46 (12) ◽  
pp. 1141-1147 ◽  
Author(s):  
Francisc Potmischil ◽  
Maria Marinescu ◽  
Alina Nicolescu ◽  
Călin Deleanu ◽  
Mihaela Hillebrand
Keyword(s):  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Linear Correlations

The Synthesis of 10-Halo-Substituted Derivatives of nido-7,8,9-PC2B8H11 and [nido-7,8,9-PC2B8H10]- and New Linear Correlations Between NMR Parameters

2005 ◽  
Vol 70 (11) ◽  
pp. 1861-1872 ◽  
Author(s):  
Josef Holub ◽  
Mario Bakardjiev ◽  
Bohumil Štíbr
Keyword(s):  
Nmr Spectroscopy ◽  
Chemical Shifts ◽  
Proton Sponge ◽  
Nmr Chemical Shifts ◽  
Nmr Parameters ◽  
Neutral Compounds ◽  
Experimental Errors ◽  
Derivatives Of ◽  
Linear Correlations ◽  
Individual Cluster

Halogenation of the eleven-vertex phosphadicarbaborane nido-7,8,9-PC2B8H10 (1) with CCl4, Br2 or I2 in the presence of anhydrous AlCl3 (solvents CCl4, CS2, and benzene, respectively) generated a series of 10-X-nido-7,8,9-PC2B8H10 (10-X-1) compounds (X = Cl, Br, and I) in yields 55, 65, and 63%, respectively. Anionic compounds [10-X-nido-7,8,9-PC2B8H10]- (10-X-2) (X = Cl, Br, I) were obtained by treatment of the corresponding neutral compounds with "proton sponge" (PS = 1,8-bis(dimethylamino)naphthalene). All compounds were characterized by multinuclear (11B, 1H, and 31P) NMR spectroscopy and [11B-11B]-COSY and 1H-{11B(selective)} NMR measurements that led to complete assignments of all 11B and 1H resonances to individual cluster positions. Interesting halo-substitution NMR effects are also discussed in terms of new linear correlations. All the changes in NMR chemical shifts (∆) induced at the various skeletal sites by halogeno substituents on specific sites can be related to an arbitrary reference skeleton and are, within experimental errors, linearly proportional to those induced at the substituted site (∆α) of the reference skeleton.

Relativistic and Dynamic effects are needed to correctly model the 1H NMR Chemical Shifts of an Iridium Polyhydride Cluster

2020 ◽  
Author(s):  
Abril C. Castro ◽  
David Balcells ◽  
Michal Repisky ◽  
Trygve Helgaker ◽  
Michele Cascella
Keyword(s):  
1H Nmr ◽  
Chemical Shifts ◽  
Dynamic Effects ◽  
Nmr Chemical Shifts

Accurate prediction of 195Pt NMR chemical shifts for a series of Pt(ii) and Pt(iv) antitumor agents by a non-relativistic DFT computational protocol

2014 ◽  
Vol 43 (14) ◽  
pp. 5409-5426 ◽  
Author(s):  
Athanassios C. Tsipis ◽  
Ioannis N. Karapetsas
Keyword(s):  
Dft Calculations ◽  
Anticancer Agents ◽  
Antitumor Agents ◽  
Chemical Shifts ◽  
Accurate Prediction ◽  
Nmr Chemical Shifts ◽  
Relativistic Dft ◽  
Square Planar ◽  
Wide Range ◽  
Computational Protocol

Exhaustive benchmark DFT calculations reveal that the non-relativistic GIAO-PBE0/SARC-ZORA(Pt)∪6-31+G(d)(E) computational protocol predicts accurate 195Pt NMR chemical shifts for a wide range of square planar Pt(ii) and octahedral Pt(iv) anticancer agents.

Computational Protocols for the 19F NMR Chemical Shifts. Part 1: Methodological Aspects

2020 ◽  
Vol 238 ◽  
pp. 109625
Author(s):  
Sergei V. Fedorov ◽  
Leonid B. Krivdin
Keyword(s):  
Chemical Shifts ◽  
19F Nmr ◽  
Nmr Chemical Shifts ◽  
Methodological Aspects

Carbon-13 NMR chemical shifts and relaxation times as a probe of structural and dynamic properties in alkali and alkaline earth metal cryptate complexes

1984 ◽  
Vol 49 (4) ◽  
pp. 688-690 ◽  
Author(s):  
Luis Echegoyen ◽  
Angel Kaifer ◽  
H. Dupont Durst ◽  
George W. Gokel
Keyword(s):  
Alkaline Earth ◽  
Dynamic Properties ◽  
Chemical Shifts ◽  
Relaxation Times ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Nmr Chemical Shifts

Theoretical evidence for the major isomers of fullerene C84 based on 13C NMR chemical shifts

2000 ◽  
Vol 24 (10) ◽  
pp. 741-743 ◽  
Author(s):  
Guangyu Sun ◽  
Miklos Kertesz
Keyword(s):  
13C Nmr ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
13C Nmr Chemical Shifts ◽  
Theoretical Evidence

Hydrogen/Deuterium-Isotope Effects on NMR Chemical Shifts and Symmetry of Homoconjugated Hydrogen-Bonded Ions in Polar Solution

2000 ◽  
Vol 122 (51) ◽  
pp. 12878-12879 ◽  
Author(s):  
Parwin Schah-Mohammedi ◽  
Ilja G. Shenderovich ◽  
Carsten Detering ◽  
Hans-Heinrich Limbach ◽  
Peter M. Tolstoy ◽  
...  
Keyword(s):  
Chemical Shifts ◽  
Isotope Effects ◽  
Polar Solution ◽  
Nmr Chemical Shifts ◽  
Hydrogen Deuterium ◽  
Deuterium Isotope Effects ◽  
Hydrogen Bonded
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