Solubilization of organics I: 1 H NMR chemical shift perturbations, diffusometry, and NOESY indicate biphenyls internalize in micelles formed by cetyltrimethylammonium bromide

2019 ◽  
Vol 57 (12) ◽  
pp. 1097-1106 ◽  
Author(s):  
Carlos A. Peroza ◽  
Fu Chen ◽  
Dale E. Wurster ◽  
Santhana Mariappan Velupillai
Keyword(s):  
Chemical Shift ◽  
Cetyltrimethylammonium Bromide ◽  
Nmr Chemical Shift ◽  
H Nmr

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.

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.

scholarly journals Spektroskopische Untersuchungen an Cyclopentadienyl-dinitrosylvanadium-Komplexen CpV(NO)2L (L = Lewis-Base) / Spectroscopic Studies with Cyclopentadienyl Dinitrosylvanadium Complexes CpV(NO)2L (L = Lewis Base)

1982 ◽  
Vol 37 (5) ◽  
pp. 614-619 ◽  
Author(s):  
Max Herberhold ◽  
Herbert Trampisch
Keyword(s):  
Chemical Shift ◽  
Chemical Shifts ◽  
Spectroscopic Studies ◽  
Lewis Base ◽  
Nmr Chemical Shift ◽  
Nmr Chemical Shifts ◽  
Lewis Bases ◽  
H Nmr ◽  
Ligand Atom

Displacement of the CO ligand in CpV(NO)2CO (Cp = η5-cyclopentadienyl) by various Lewis bases (L) in solution leads to a series of (28) complexes CpV(NO)2L which were characterised by the 51V NMR chemical shift, the 13C and 1H NMR chemical shifts of the cyclopentadienyl ring, and by the NO stretching frequencies of the two nitrosyl ligands. The chemical shift δ(51V) varies over the range of ca. -1300 and -500 ppm depending on the nature of L, whereas δ(13C) of the cyclopentadienyl ring varies only between 98 and 102 ppm. The shielding of the 51V and 13C nuclei decreases as the electronegativity of the ligand atom bound to the metal increases in the order P <S <N <O

A 1H NMR study of cyclodextrin - hydrocarbon surfactant inclusion complexes in aqueous solutions

1998 ◽  
Vol 76 (1) ◽  
pp. 25-34 ◽  
Author(s):  
Lee D Wilson ◽  
Ronald E Verrall
Keyword(s):  
Chemical Shift ◽  
Aqueous Solutions ◽  
Homologous Series ◽  
Binding Constant ◽  
Alkyl Chain ◽  
Binary Solvent ◽  
Nmr Chemical Shift ◽  
H Nmr ◽  
Nmr Study ◽  
Guest Species

A 1H NMR chemical shift ( delta ) study of a homologous series of hydrocarbon (hc) (CxH2x + 1CO2Na, x = 5, 7, 9, 11, 13) surfactants (S) has been carried out in water and in binary solvent (D2O + cyclodextrin (CD)) systems at 22°C. Complementary 1H NMR chemical shift ( delta ) data of the cyclodextrins in binary (D2O + S) systems containing hc surfactants have also been obtained. Complex induced shift (CIS) values for selected host or guest protons were found to increase as the alkyl chain (Cx) length of the surfactant increased. The CIS values are found to depend on the following factors: (i) the magnitude of the binding constant (Ki, i = 1:1, 2:1), (ii) the chain length of the surfactant, (iii) the mole ratio of the host to guest species, (iv) the host-guest stoichiometry, and (v) the host-guest inclusion geometry. The CIS values of the CD-S systems have been analyzed using equilibrium models in which 1:1 complexes, 1:1 plus 2:1 complexes, and uncomplexed species are present. Differences in the binding affinity, stoichiometry, and inclusion geometry of the complexes formed between a given hc surfactant and the various cyclodextrins were observed.Key words: cyclodextrin, surfactant, NMR, chemical shift, complex, binding constant.

Elucidation of the resting state of a rhodium NNN-pincer hydrogenation catalyst that features a remarkably upfield hydride 1H NMR chemical shift

2016 ◽  
Vol 52 (3) ◽  
pp. 586-589 ◽  
Author(s):  
Mikko M. Hänninen ◽  
Matthew T. Zamora ◽  
Connor S. MacNeil ◽  
Jackson P. Knott ◽  
Paul G. Hayes
Keyword(s):  
Chemical Shift ◽  
1H Nmr ◽  
Resting State ◽  
Hydrogenation Catalyst ◽  
Pincer Ligand ◽  
Nmr Chemical Shift ◽  
H Nmr ◽  
1H Nmr Chemical Shift

Rhodium(i) alkene complexes of an NNN-pincer ligand catalyze the hydrogenation of alkenes. The terminal or resting state of the catalyst, which exhibits an unusually upfield Rh–hydride 1H NMR chemical shift, has been identified.

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