ChemInform Abstract: Correlation of 13C- and 15-NMR Chemical Shifts of Ylidic Carbon and Nitrogen with Calculated Partial Charges in Pyridinium Dicyanomethylides.

ChemInform ◽  
2010 ◽  
Vol 29 (14) ◽  
pp. no-no
Author(s):  
K. MATSUMOTO ◽  
H. KATSURA ◽  
T. UCHIDA ◽  
K. AOYAMA ◽  
T. MACHIGUCHI
Keyword(s):  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Carbon And Nitrogen ◽  
Partial Charges

Correlation of 13C- and 15N-NMR Chemical Shifts of Ylidic Carbon and Nitrogen with Calculated Partial Charges in Pyridinium Dicyanomethylides

Heterocycles ◽  
1997 ◽  
Vol 45 (12) ◽  
pp. 2443 ◽  
Author(s):  
Kiyoshi Matsumoto ◽  
Hideki Katsura ◽  
Takane Uchida ◽  
Kinuyo Aoyama ◽  
Takahisa Machiguchi
Keyword(s):  
Chemical Shifts ◽  
15N Nmr ◽  
Nmr Chemical Shifts ◽  
Carbon And Nitrogen ◽  
Partial Charges

ChemInform Abstract: Correlation of 15N NMR Chemical Shifts with Calculated Partial Charges in Pyridine N-Oxides

ChemInform ◽  
2010 ◽  
Vol 29 (17) ◽  
pp. no-no
Author(s):  
K. MATSUMOTO ◽  
M. CIOBANU ◽  
T. UCHIDA ◽  
T. MACHIGUCHI
Keyword(s):  
Chemical Shifts ◽  
15N Nmr ◽  
Nmr Chemical Shifts ◽  
Partial Charges

Correlation of 15N NMR Chemical Shifts with Calculated Partial Charges in Pyridine N-Oxides

Heterocycles ◽  
1997 ◽  
Vol 46 (1) ◽  
pp. 645 ◽  
Author(s):  
Kiyoshi Matsumoto ◽  
Mona Ciobanu ◽  
Takane Uchida ◽  
Takahisa Machiguchi
Keyword(s):  
Chemical Shifts ◽  
15N Nmr ◽  
Nmr Chemical Shifts ◽  
Partial Charges

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.

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