A high-field solid-state 35/37Cl NMR and quantum chemical investigation of the chlorine quadrupolar and chemical shift tensors in amino acid hydrochlorides

2007 ◽  
Vol 9 (47) ◽  
pp. 6219 ◽  
Author(s):  
Rebecca P. Chapman ◽  
David L. Bryce
Keyword(s):  
Amino Acid ◽  
Solid State ◽  
Chemical Shift ◽  
Quantum Chemical ◽  
High Field ◽  
Chemical Investigation ◽  
Chemical Shift Tensors ◽  
Quantum Chemical Investigation

Measurement and calculation of 13C chemical shift tensors in α-glucose and α-glucose monohydrate

2011 ◽  
Vol 89 (7) ◽  
pp. 737-744 ◽  
Author(s):  
Darren H. Brouwer ◽  
Kevin P. Langendoen ◽  
Quentin Ferrant
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Quantum Chemical ◽  
Density Functional ◽  
Chemical Shifts ◽  
Chemical Calculation ◽  
Hydrogen Atoms ◽  
Chemical Shift Tensors ◽  
Experimental Values ◽  
Crystalline Forms

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.

Characterization of Tricoordinate Boron Chemical Shift Tensors:  Definitive High-Field Solid-State NMR Evidence for Anisotropic Boron Shielding

2001 ◽  
Vol 105 (14) ◽  
pp. 3633-3640 ◽  
Author(s):  
David L. Bryce ◽  
Roderick E. Wasylishen ◽  
Myrlene Gee
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Solid State Nmr ◽  
High Field ◽  
Chemical Shift Tensors

Chemical Shift of the Kα1 and Kα2 Lines of the X-ray Emission Spectrum of Yb(II)/Yb(III) Fluorides: a Quantum-Chemical Investigation

2018 ◽  
Vol 124 (4) ◽  
pp. 462-467 ◽  
Author(s):  
V. M. Shakhova ◽  
S. G. Semenov ◽  
Yu. V. Lomachuk ◽  
Yu. A. Demidov ◽  
L. V. Skripnikov ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Emission Spectrum ◽  
Quantum Chemical ◽  
Chemical Investigation ◽  
Quantum Chemical Investigation ◽  
X Ray

scholarly journals Raman spectroscopic and quantum chemical investigation of the effects of trimethylamine N‐oxide on hydrated guanidinium and hydrogen‐bonded water networks

2021 ◽  
Author(s):  
Genevieve A. Verville ◽  
Mary Hannah Byrd ◽  
Andrew Kamischke ◽  
Shelly A. Smith ◽  
David H. Magers ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Chemical Investigation ◽  
Water Networks ◽  
Quantum Chemical Investigation ◽  
Raman Spectroscopic ◽  
Hydrogen Bonded

Photo-redox coupled Co-pincer complexes for efficient decarbonylation of aryl carbonyls: A quantum chemical investigation

2021 ◽  
Vol 507 ◽  
pp. 111553
Author(s):  
Animesh Chowdhury ◽  
Santu Biswas ◽  
Sourav Ghoshal ◽  
Anup Pramanik ◽  
Pranab Sarkar
Keyword(s):  
Quantum Chemical ◽  
Chemical Investigation ◽  
Pincer Complexes ◽  
Quantum Chemical Investigation
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