Structure and barrier of internal rotation of biphenyl derivatives in the gaseous state
1985; Elsevier BV; Volume: 128; Issue: 1-3 Linguagem: Inglês
10.1016/0022-2860(85)85044-4
ISSN1872-8014
AutoresOtto Bastiansen, Svein Samdal,
Tópico(s)Analytical Chemistry and Chromatography
ResumoA two-term Fourier expansion, V(φ) = 12V2(1 − cos2φ) + 12V4(1 − cos 4φ) has been used to simulate the potential energy function for biphenyl, perdeuterated biphenyl, 3,3'-dibromo-, 3,5,4'-tribromo-, 3,5,3',5'-tetrabromo-, 4-fluoro-, 4,4'-difluoro-, 4-chloro- and 4,4'-dichlorobiphenyl, and the Fourier coefficients V2 and V4 are found to be; 0.5(1.1), −0.6(1.9), 0.8(0.9), 1.6(1.2), 1.3(0.8), 0.3(1.3), 0.0(1.3), 0.9(1.2), −0.3(1.8) kJ mol−1 and −6.2(2.4), −9.6(3.6), −5.0(1.8), −4.5(3.7), −7.0(1.5), −11.0(3.1), −9.5(2.7), −7.2(2.8), −8.4(3.1) kJ mol−1, respectively. The uncertainties are one standard deviation from ieast-squares refinements using a diagonal weight matrix. The torsional angle, the type of potential energy function, the accuracy, the advantages and reliability of the method are discussed.
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