G2 and DFT rigorous description of the inversion process of oxane and thiane used as simple ring systems to model sugar components

ChemPhysChem

Volumn 4, Issue 7, 2003, Pages 754-757

  Fernández Alonso, María del Carmen ^a   Asensio, Juan Luis ^b   Cañada, Francisco J ^a   Jiménez Barbero, Jesús ^a   Cuevas, Gabriel ^a,c  

^a CENTRO DE INVESTIGACIONES BIOLÓGICAS   (Spain)

^b INSTITUTO DE QUÍMICA ORGÁNICA GENERAL   (Spain)

^c UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

Ab initio calculations; Computational chemistry; Conformation analysis; Density functional calculations; Transition states

Indexed keywords

BOATS; CHEMICAL ANALYSIS; COMPUTATION THEORY; COMPUTATIONAL CHEMISTRY; DENSITY FUNCTIONAL THEORY;

AB INITIO CALCULATIONS; CONFORMATION ANALYSIS; HETEROATOMS; INVERSION PROCESS; PYRANOSE; RING SYSTEMS; TOPOISOMERIZATION; TRANSITION STATE;

CALCULATIONS;

OLIGOSACCHARIDE; OXANE; SUGAR; TETRAHYDROTHIOPYRAN; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CHEMICAL ANALYSIS; CONFORMATION; ENERGY TRANSFER; ENTHALPY; STRUCTURE ANALYSIS;

EID: 0042310961     PISSN: 14394235     EISSN: None     Source Type: Journal    
DOI: 10.1002/cphc.200200547     Document Type: Article

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