1H chemical shift differences of Prelog–Djerassi lactone derivatives: DFT and NMR conformational studies

2015 ◽  
Vol 13 (7) ◽  
pp. 2140-2145 ◽  
Author(s):  
Túlio J. Aímola ◽  
Dimas J. P. Lima ◽  
Luiz C. Dias ◽  
Cláudio F. Tormena ◽  
Marco A. B. Ferreira
Keyword(s):  
Chemical Shift ◽  
Theoretical Study ◽  
Nmr Chemical Shift ◽  
Conformational Studies ◽  
H Nmr ◽  
Conformational Preferences ◽  
Relative Stereochemistry

This work reports an experimental and theoretical study of the conformational preferences of several Prelog–Djerassi lactone derivatives, to elucidate the1H NMR chemical shift differences in the lactonic core that are associated with the relative stereochemistry of these derivatives.

Determination of Water Content in Bioethanol Using the 1 H NMR Chemical Shift Change

2019 ◽  
Vol 40 (4) ◽  
pp. 313-316
Author(s):  
Jeongbin Yoon ◽  
Suyeon Yun ◽  
Byungjoo Kim ◽  
Sangdoo Ahn ◽  
Kihwan Choi
Keyword(s):  
Chemical Shift ◽  
Water Content ◽  
Chemical Shift Change ◽  
Nmr Chemical Shift ◽  
H Nmr ◽  
Shift Change

scholarly journals NMR spectroscopic study of inclusion complexes of cetirizine dihydrochloride and β-cyclodextrin in solution

2007 ◽  
Vol 21 (3) ◽  
pp. 177-182 ◽  
Author(s):  
Syed Mashhood Ali ◽  
Santosh Kumar Upadhyay ◽  
Arti Maheshwari
Keyword(s):  
Aqueous Solution ◽  
Chemical Shift ◽  
Spectroscopic Study ◽  
Inclusion Complexes ◽  
Binding Constant ◽  
Spectroscopic Studies ◽  
Chemical Shift Change ◽  
Nmr Chemical Shift ◽  
H Nmr ◽  
Shift Change

Cetirizine dihydrochloride (CTZ), an antihistamine, forms two 1:1 inclusion complexes with β-cyclodextrin (β-CD) in aqueous solution as confirmed by detailed1H NMR, COSY and ROESY spectroscopic studies. The stoichiometry and overall binding constant of the complexes were determined by the treatment of1H NMR chemical shift change (Δδ) data. Most of the CTZ protons exhibited splitting in the presence of β-CD.

The 1H(Se-H) NMR chemical shift in selenols and the fundamental Se-H stretching frequency

1969 ◽  
Vol 25 (6) ◽  
pp. 1160-1165 ◽  
Author(s):  
A. Merijanian ◽  
R.A. Zingaro ◽  
L.S. Sagan ◽  
K.J. Irgolic
Keyword(s):  
Chemical Shift ◽  
Nmr Chemical Shift ◽  
H Nmr

scholarly journals Efficient ZrO(NO3)2.2H2O Catalyzed Synthesis of 1H-Indazolo[1,2-b] phthalazine-1,6,11(13H)-triones and Electronic Properties Analyses, Vibrational Frequencies, NMR Chemical Shift Analysis, MEP: A DFT Study

2020 ◽  
Vol 2020 ◽  
pp. 1-13
Author(s):  
Forozan Piryaei ◽  
Nahid Shajari ◽  
Hooriye Yahyaei
Keyword(s):  
Chemical Shift ◽  
Density Functional ◽  
Chemical Potential ◽  
Theoretical Calculations ◽  
Calculated Data ◽  
Chemical Hardness ◽  
Total Density ◽  
Nmr Chemical Shift ◽  
H Nmr ◽  
C Nmr

The synthesis of 1H-indazolo[1,2-b]phthalazine-1,6,11(13H)-trione derivatives, using one-pot three-component condensation reaction of 3-nitrophthalic anhydride, hydrazine monohydrate, dimedone, and aromatic aldehydes in the presence of ZrO(NO3)2.2H2O as the novel catalyst and in reflux conditions in EtOH was reported. Quantum theoretical calculations for three structures of compounds (5a, 5b, and 5c) were performed using the Hartree–Fock (HF) and density functional theory (DFT). From the optimized structure, geometric parameters were obtained and experimental measurements were compared with the calculated data. The structures of the products were confirmed by IR, 1H NMR, 13C NMR, mass spectra, and elemental analyses. The IR spectra data and 1H NMR and 13C NMR chemical shift computations of the 1H-indazolo[1,2-b]phthalazine-1,6,11(13H)-trione derivatives in the ground state were calculated. Frontier molecular orbitals (FMOs), total density of states (DOS), thermodynamic parameters, and molecular electrostatic potential (MEP) of the title compounds were investigated by theoretical calculations. Molecular properties such as the ionization potential (I), electron affinity (A), chemical hardness (η), electronic chemical potential (µ), and electrophilicity (ω) were investigated for the structures. Thus, there was an excellent agreement between experimental and theoretical results.

Paramagnetic Perturbation of the19F NMR Chemical Shift in Fluorinated Cysteine by O2: A Theoretical Study

2009 ◽  
Vol 113 (31) ◽  
pp. 10916-10922 ◽  
Author(s):  
Xin Li ◽  
Zilvinas Rinkevicius ◽  
Yaoquan Tu ◽  
He Tian ◽  
Hans Ågren
Keyword(s):  
Chemical Shift ◽  
Theoretical Study ◽  
Nmr Chemical Shift
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