Quantum chemical calculation and experimental measurement of the 13C chemical shift tensors of vanillin and 3,4-dimethoxybenzaldehyde

The 13C chemical shift tensors of two crystalline forms of glucose (α-glucose and α-glucose·H2O) were determined from one-dimensional (1D) and two-dimensional (2D) solid-state nuclear magnetic resonance (NMR) spectroscopy experiments. The experimental values determined from 1D and 2D methods are in very good agreement. Quantum chemical calculations were also carried out using the gauge-including projector augmented wave (GIPAW) method for plane-wave density functional theory (DFT) as implemented in the CAmbridge Serial Total Energy Package (CASTEP). The calculated 13C chemical shifts were found to be in excellent agreement with experimental values for crystal structures that had their hydrogen atoms optimized and after an appropriate calibration was applied to convert calculated chemical shieldings into chemical shifts. The work presented here lays an important foundation for future solid-state NMR and quantum chemical calculation investigations of the various crystalline forms of cellulose.

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1H NMR study of cation solvation in the mixed solvent dimethylformamide-water

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19852325 ◽

1985 ◽

Vol 50 (11) ◽

pp. 2325-2330 ◽

Cited By ~ 3

Author(s):

Petr Kyselka ◽

Ivo Sláma

Keyword(s):

Charge Transfer ◽

Chemical Shift ◽

1H Nmr ◽

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Mixed Solvent ◽

Chemical Calculation ◽

H Nmr ◽

Nmr Method ◽

Nmr Study

Solvation effects of Li+, Na+, and Mg2+ on the mixed solvent dimethylformamide-water were investigated by the 1H NMR method. The dependence of the chemical shift of solvent protons on the mixed solvent composition was established for various concentrations of perchlorates. Isosolvation points were determined, and the dependences of charge transfer from solvent to cation on the chemical shift of solvent, as obtained by a quantum chemical calculation, were compared for the systems DMF-Mn+ and DMF-Mn+-H2O.

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Absolute configuration of natural products through quantum chemical calculation of CD spectra-selected examples

Planta Medica ◽

10.1055/s-0032-1321275 ◽

2012 ◽

Vol 78 (11) ◽

Author(s):

SN Ebrahimi ◽

M Smiesko ◽

J Zaugg ◽

M Hamburger

Keyword(s):

Natural Products ◽

Absolute Configuration ◽

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Chemical Calculation ◽

Cd Spectra

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Examination on Permittivity Estimation of Hydrocarbon-based Thermosetting Resin based on Quantum Chemical Calculation

IEEJ Transactions on Fundamentals and Materials ◽

10.1541/ieejfms.137.626 ◽

2017 ◽

Vol 137 (11) ◽

pp. 626-631 ◽

Cited By ~ 1

Author(s):

Yuki Fuchi ◽

Ryota Nakasako ◽

Masahiro Kozako ◽

Masayuki Hikita ◽

Nobuhito Kamei

Keyword(s):

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Chemical Calculation ◽

Thermosetting Resin

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Effect of temperature on chiroptical and conformational properties of acyclic ketoses

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19800475 ◽

1980 ◽

Vol 45 (2) ◽

pp. 475-481

Author(s):

Slavomír Bystrický ◽

Tibor Sticzay ◽

Igor Tvaroška

Keyword(s):

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Conformational Mobility ◽

Effect Of Temperature ◽

Chemical Calculation ◽

Cd Spectra ◽

Conformational Properties ◽

Temperature Dependences

Conformational mobility of tetruloses, 2-pentuloses, D-3-pentulose and 4-deoxy-L-pentulose was studied by measuring temperature dependences of CD spectra in the region +40°C to -140°C in a methanol-ethanol (1:4) mixture. The changes in spectra reflect the population of rotamers around bonds to the carbonyl chromophore. The most stable conformers were determined by PCILO quantum chemical calculation.

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