Vibrational spectra and structure of 4-cyano-4′-pentalkoxybiphenyl in different physical states

The polymorphism, conformation mobility and structure of 4-cyano-4′-pentalkoxybiphenyl (5OCB) in different physical states are studied by IR spectroscopy. The spectra were measured in the frequency range 400–4000 cm⁻¹ at temperatures from 300 to 350 K. The IR spectra of 5OCB are modeled using the concept of conformational mobility of these molecules. An analysis of the experimental and theoretical spectra reveals absorption bands whose spectroscopic parameters are sensitive to variations of temperature (experiment) and conformation (theory); a relationship between these changes is established. It is concluded that the polymorphism of 5OCB is of conformation type. In the solid crystalline state, 5OCB molecules have conformations with a planar biphenyl fragment; the angle of orientation of the plane of the carbon framework of the alkyl radical relative to the biphenyl fragment decreases as the temperature increases from 35° in the solid crystalline state to 10° in the liquid crystalline and isotropic liquid states. In both of these states the biphenyl fragment becomes nonplanar. The angle between the phenyl rings is up to 30°. Saratov State University. Institute of Physics, Ukrainian Academy of Sciences. Samarkand State University. Translated fromZhurnal Strukturnoi Khimii, Vol. 39, No. 1, pp. 55–60, January–February, 1998. This work was supported by RFFR grant No. 97-03-32175a.