Conformational pathways of simple six-membered rings

The conformational equilibria of cyclohexane (as well as its fluoro-, chloro-, methyl-, hydroxy-, and t-butyl derivatives), cyclohexanone, piperidine, tetrahydropyran (and its 2-hydroxy derivative) were studied by ab initio and DFT procedures. The transition states were calculated at HF/6-31G, B3LYP...

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Detalles Bibliográficos
Autor principal: Stortz, C.A.
Formato: JOUR
Materias:
conformational analysis
cyclohexane
density functional calculations
six-membered rings
transition states
Ab initio and DFT
Basis sets
Conformational analysis
Conformational equilibrium
Conformational pathways
Cyclohexanones
Density-functional calculations
DFT method
Energy data
Energy dependence
Experimental data
HF/6-31G
Hydroxyderivative
Hydroxytetrahydropyran
Intrinsic reaction coordinate
Large deviations
Six-membered rings
Tetrahydropyran
Transition state
Cyclohexane
Density functional theory
Conformations
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_08943230_v23_n12_p1173_Stortz
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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