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• W2332041736 abstract "The structures of the title compounds have been determined in the gaseous state. Both static and dynamic models have been applied. The structure parameters are found to be: r(C1C1′) = 1.507(4) and 1.489(4). r(C1C2) = 1.404(4) and 1.403(6), r(C2C3)= 1.395(5) and 1.396(8), r(C3C4) = 1.396(5) and 1.398(13), r(CH) = 1.102(2) and r(CD) = 1.095(2), ∠C2C1C6 = 119.4(4) and 117.9(4), ∠/C1C2C3 = 119.4(4) and 121.3(4) respectively for C12H10 and C12D10. Distances, re, are in Å and angles, ∠α, in degrees. Both molecules are non planar with a torsional angle equal to 44.4(1.2) and 45.5(1.6) for C12H10 and C12D10 derived from the dynamic model using the potential function V(ø) = (V2/2)(1 − cos 2ø) + (V4/2)(1 − cos 4ø) where V2 = 0,5(1.1) and -0.6(1.9) kJ mol−13 V4 = −6.2(2.3) and −9.5(3.6) kJ mol−1 for C12H10 and C12D10, respectively. The barriers at O° are 6.0(2.1) and 9.9(3.0) kJ mol−1, and at 90° 6.5(2.0) and 9.2 (2.6) kJ mol−1, respectively for C12H10 and C13D13. Uncertainty is one standard deviation from least-squares refinement using a diagonal weight matrix. With the exception of the torsional angles all the geometrical parameters for C12H10 and C12D10 are the same both comparing the two compounds and the results obtained in the gas phase and in the crystal, the experimental errors taken into consideration." @default.
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• W2332041736 date "1985-04-01" @default.
• W2332041736 modified "2023-10-18" @default.
• W2332041736 title "Structure and barrier of internal rotation of biphenyl derivatives in the gaseous state" @default.
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• W2332041736 doi "https://doi.org/10.1016/0022-2860(85)85041-9" @default.
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