Calorimetric and computational study of sulfur-containing six-membered rings.
Thermochemical data, and in particular the enthalpies of formation of oxygen- and sulfur-containing six-membered heterocycles provide essential information on the factors responsible for the contrasting behavior (structural, conformational and reactivity) between these types of compounds. A proper understanding of the experimental observations requires theoretical modeling in order to confirm the relative importance of the steric, electronic, electrostatic and stereoelectronic interactions that are responsible of the enthalpies of formation for the heterocyclic compounds of interest.
Juaristi
Eusebio
E
Departamento de Quimica, Centro de Investigacion y de Estudios Avanzados del Instituto Politecnico Nacional, Apartado Postal 14-740, 07000 Mexico, D.F., Mexico. juaristi@relaq.mx
Notario
Rafael
R
Roux
Maria Victoria
MV
D002151:Calorimetry / Q000379:methods; D003198:Computer Simulation; D006571:Heterocyclic Compounds / Q000737:chemistry*; D015394:Molecular Structure; D013455:Sulfur / Q000737:chemistry*; D013457:Sulfur Compounds / Q000737:chemistry*
D006571:Heterocyclic Compounds; D013457:Sulfur Compounds; D013455:Sulfur