Ab Initio Examination of Anomeric Effects in Tetrahydropyrans, 1,3-Dioxanes, and Glucose

1994 ◽  
Vol 59 (8) ◽  
pp. 2138-2155 ◽  
Author(s):  
Ulrike Salzner ◽  
Paul v. R. Schleyer
Keyword(s):  
Ab Initio ◽  
Anomeric Effects

scholarly journals Ab Initio Modeling of Glycosyl Torsions and Anomeric Effects in a Model Carbohydrate: 2-Ethoxy Tetrahydropyran

2007 ◽  
Vol 93 (1) ◽  
pp. 1-10 ◽  
Author(s):  
H. Lee Woodcock ◽  
Damian Moran ◽  
Richard W. Pastor ◽  
Alexander D. MacKerell ◽  
Bernard R. Brooks
Keyword(s):  
Ab Initio ◽  
Ab Initio Modeling ◽  
Anomeric Effects

On the generalized valence bond description of the anomeric and exo-anomeric effects: an ab initio conformational study of 2-methoxytetrahydropyran

2005 ◽  
Vol 340 (13) ◽  
pp. 2171-2184 ◽  
Author(s):  
Rodrigo S. Bitzer ◽  
André G.H. Barbosa ◽  
Clarissa O. da Silva ◽  
Marco A.C. Nascimento
Keyword(s):  
Ab Initio ◽  
Valence Bond ◽  
Conformational Study ◽  
Generalized Valence Bond ◽  
Anomeric Effects

Ab initio modelling of the anomeric and exo anomeric effects in 2-methoxytetrahydropyran and 2-methoxythiane corrected for intramolecular BSSE

2015 ◽  
Vol 17 (28) ◽  
pp. 18501-18513 ◽  
Author(s):  
Vladimir Sladek ◽  
Filip Holka ◽  
Igor Tvaroška
Keyword(s):  
Ab Initio ◽  
Anomeric Effect ◽  
Oxygen Substitution ◽  
Anomeric Effects

Oxygen substitution in 2-methoxytetrahydropyran by sulphur in 2-methoxythiane approximately doubles the anomeric effect, which slows down enzymatic processing of 2-methoxythiane.

Ab initio band theory approach to electron energy loss near edge structures

1988 ◽  
Vol 46 ◽  
pp. 506-507
Author(s):  
Xudong Weng ◽  
O.F. Sankey ◽  
Peter Rez
Keyword(s):  
Ab Initio ◽  
Local Density ◽  
Interpolation Method ◽  
Atomic Orbital ◽  
Plane Waves ◽  
Large Set ◽  
Theory Approach ◽  
Band Theory ◽  
Atomic Orbitals ◽  
Pseudopotential Calculations

Single electron band structure techniques have been applied successfully to the interpretation of the near edge structures of metals and other materials. Among various band theories, the linear combination of atomic orbital (LCAO) method is especially simple and interpretable. The commonly used empirical LCAO method is mainly an interpolation method, where the energies and wave functions of atomic orbitals are adjusted in order to fit experimental or more accurately determined electron states. To achieve better accuracy, the size of calculation has to be expanded, for example, to include excited states and more-distant-neighboring atoms. This tends to sacrifice the simplicity and interpretability of the method.In this paper. we adopt an ab initio scheme which incorporates the conceptual advantage of the LCAO method with the accuracy of ab initio pseudopotential calculations. The so called pscudo-atomic-orbitals (PAO's), computed from a free atom within the local-density approximation and the pseudopotential approximation, are used as the basis of expansion, replacing the usually very large set of plane waves in the conventional pseudopotential method. These PAO's however, do not consist of a rigorously complete set of orthonormal states.

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