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

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

scholarly journals Predicting Heats of Explosion of Nitroaromatic Compounds through NBO Charges and 15N NMR Chemical Shifts of Nitro Groups

2012 ◽  
Vol 2012 ◽  
pp. 1-11 ◽  
Author(s):  
Ricardo Infante-Castillo ◽  
Samuel P. Hernández-Rivera
Keyword(s):  
Cross Validation ◽  
Chemical Shifts ◽  
Quantitative Model ◽  
Nitroaromatic Compounds ◽  
Basis Set ◽  
15N Nmr ◽  
Prediction Ability ◽  
Heat Of Explosion ◽  
Nmr Chemical Shifts ◽  
Nbo Charges

This work presents a new quantitative model to predict the heat of explosion of nitroaromatic compounds using the natural bond orbital (NBO) charge and 15N NMR chemical shifts of the nitro groups (15NNitro) as structural parameters. The values of the heat of explosion predicted for 21 nitroaromatic compounds using the model described here were compared with experimental data. The prediction ability of the model was assessed by the leave-one-out cross-validation method. The cross-validation results show that the model is significant and stable and that the predicted accuracy is within 0.146 MJ kg−1, with an overall root mean squared error of prediction (RMSEP) below 0.183 MJ kg−1. Strong correlations were observed between the heat of explosion and the charges (R2 = 0.9533) and 15N NMR chemical shifts (R2 = 0.9531) of the studied compounds. In addition, the dependence of the heat of explosion on the presence of activating or deactivating groups of nitroaromatic explosives was analyzed. All calculations, including optimizations, NBO charges, and 15NNitro NMR chemical shifts analyses, were performed using density functional theory (DFT) and a 6-311+G(2d,p) basis set. Based on these results, this practical quantitative model can be used as a tool in the design and development of highly energetic materials (HEM) based on nitroaromatic compounds.

ChemInform Abstract: 15N-NMR CHEMICAL SHIFTS OF 2-SUBSTITUTED AZIRIDINES

1982 ◽  
Vol 13 (7) ◽  
Author(s):  
E. E. LIEPIN'SH ◽  
I. YA. KALVIN'SH ◽  
P. T. TRAPENTSIER
Keyword(s):  
Chemical Shifts ◽  
15N Nmr ◽  
Nmr Chemical Shifts

scholarly journals Prediction of 15N NMR chemical shifts for nitrogenated aromatic compounds

ARKIVOC ◽  
2020 ◽  
Vol 2020 (2) ◽  
pp. 113-122
Author(s):  
Marcelo T. de Oliveira ◽  
Júlia M. A. Alves ◽  
Sara F. de A. Morais ◽  
Ataualpa A. C. Braga
Keyword(s):  
Aromatic Compounds ◽  
Chemical Shifts ◽  
15N Nmr ◽  
Nmr Chemical Shifts

scholarly journals Specificity of 15N NMR chemical shifts to the nature of substituents and tautomerism in substituted pyridine N-oxides

2012 ◽  
Vol 24 (1) ◽  
pp. 333-337 ◽  
Author(s):  
Aniela Puszko ◽  
Katri Laihia ◽  
Erkki Kolehmainen ◽  
Zofia Talik
Keyword(s):  
Chemical Shifts ◽  
15N Nmr ◽  
Nmr Chemical Shifts

Relativistic effects of chlorine in 15N NMR chemical shifts of chlorine-containing amines

2017 ◽  
Vol 53 (11) ◽  
pp. 1738-1739
Author(s):  
D. O. Samul’tsev ◽  
Yu. Yu. Rusakov ◽  
L. B. Krivdin
Keyword(s):  
Chemical Shifts ◽  
Relativistic Effects ◽  
15N Nmr ◽  
Nmr Chemical Shifts

Interpretation of substituent effects on 13C and 15N NMR chemical shifts in 6-substituted purines

2011 ◽  
Vol 13 (35) ◽  
pp. 15854 ◽  
Author(s):  
Stanislav Standara ◽  
Kateřina Bouzková ◽  
Michal Straka ◽  
Zuzana Zacharová ◽  
Michal Hocek ◽  
...  
Keyword(s):  
Chemical Shifts ◽  
Substituent Effects ◽  
15N Nmr ◽  
Nmr Chemical Shifts
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