Thermochemical and theoretical study of bipyridines

Rio, Carolina; Ribeiro da Silva, M. A. V.; Morais, V. M. F.; Matos, M. A. R.

http://hdl.handle.net/10400.1/5379

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Authors

Rio, Carolina

Ribeiro da Silva, M. A. V.

Morais, V. M. F.

Matos, M. A. R.

Abstract(s)

The following standard molar enthalpies of formation in the gaseous state at 298.15 K were determined from the enthalpies of combustion of the crystalline solids and the respective enthalpies of sublimation: 2,2’-bipyridine, 267.9 f 3.0 kJ mol-’; 2,4’-bipyridine, 284.2 f 2.7 kJ mol-’; 4,4‘- bipyridine, 293.1 f 3.6 kJ mol-’. Ab initio geometry optimizations of these molecules at the 3-21G level suggest that those with at least one ortho nitrogen atom assume near planar conformations preferentially, while the others have nonplanar most stable forms.