Thermochemical and Theoretical studies of 4-methylbiphenyl, 4,4'-dimethylbiphenyl, 4,4'-dimethyl-2,2'-bipyridine

Rio, Carolina

http://hdl.handle.net/10400.1/5382

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Authors

Rio, Carolina

Abstract(s)

The standard (p°=0.1 MPa) molar enthalpies of formation for 4-methylbiphenyl, 4,4′-dimethylbiphenyl and 4,4′-dimethyl-2,2′-bipyridine were derived from the standard molar enthalpies of combustion, in oxygen, at T=298.15 K, measured by static-bomb combustion calorimetry. The standard molar enthalpies of sublimation, at T=298.15 K, were measured by Calvet microcalorimetry. Theoretical calculations at the ab initio restricted Hartree–Fock (RHF) level with second-order Møller–Plesset (MP2) perturbation theory correlation corrections and density functional theory (DFT) have been carried out for all these molecules in order to access their stabilitites relative to the non-substituted ones. The theoretical results are in general good agreement with the experimental results.

URI

http://hdl.handle.net/10400.1/5382

Citation

Rio, Carolina Maria Apolinário do. Thermochemical and Theoretical studies of 4-methylbiphenyl, 4,4'-dimethylbiphenyl, 4,4'-dimethyl-2,2'-bipyridine , J. Chem. Soc., Faraday Trans. 93, 17, 3061-3065, 1997.