Enthalpies of formation of biphenyl, 2,2′- and 4,4′-dichlorobiphenyls: density functional calculations
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Add time:09/03/2019 Source:sciencedirect.com
The enthalpies of formation (ΔfH298°) of biphenyl, 2,2′- and 4,4′-dichlorobiphenyls were calculated at the B3LYP density functional theory (DFT) level using isodesmic reactions. The values for biphenyl and 4,4′-dichlorobiphenyl are in good agreement with calorimetric values, whereas, the values for 2,2′-dichlorobiphenyl are noticeably larger than the experimental one. The results of calculations allow to suggest that experimental value of ΔfH298° for 2,2′-isomer is underestimated by 1–2 kcal/mol.
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