A conformational study of phenyl- and naphthyl-naphthalenes

Abstract The energies of 1-phenyl-naphthalene, 2-phenyl-naphthalene, 1-(1′-naphthyl-)naphthalene, 1-(2′-naphthyl-)naphtha]ene, and 2-(2′-naphthyl-)naphthalene have been calculated as a function of the twist angle. The total energy was obtained as a sum of the π-electron energy, nonbonded interactions and the energy of stretching for the inter-ring bond. For the most interesting conformations, the positions and the intensities of the first electronic bands have been calculated by the MIM method, and compared with experimental spectra. The possibility of using the spectroscopic results in conformational analysis is discussed.