Quantum chemical calculations at mPW1PW91 level, with full geometry optimization, using the 6-31g(d) basis set, and GIAO (gauge including atomic orbitals) 13 C NMR chemical shifts using the 6-31g(d,p) basis set, are here utilized as a support to define the configurational features of the natural pro
Quantum Mechanical Calculation of 13C NMR Chemical Shifts in a Series of Isomeric Fucobiosides with the Account for Conformational Equilibrium
β Scribed by Gerbst, Alexey G.; Grachev, Alexey A.; Shashkov, Alexander S.; Nifantiev, Nikolay E.
- Book ID
- 111865792
- Publisher
- Taylor and Francis Group
- Year
- 2012
- Tongue
- English
- Weight
- 451 KB
- Volume
- 31
- Category
- Article
- ISSN
- 0732-8303
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The relationships between 13 C NMR chemical shifts of aromatic carbons and the inter-ring torsion angles (Γ) of two phenyl rings in biphenyl and its substituted derivatives were systematically examined. The chemical shifts of C1, C2 and C6 carbons (Ο C1 , Ο C2 and Ο C6 ) of the biphenyl group in the
This book presents selected contributions to the NATO Advanced Research Workshop βCarbon Nanomaterials in Clean Energy Hydrogen Systemsβ held in June 2010. These original papers reflect recent progress in response to the modern-day requirements in chemistry of carbon nanomaterials and metal-hydrogen