Neutron powder and ab initio structure of ortho-xylene: the influence of crystal packing on phenyl ring geometry at 2 K

Richard M. Ibberson, Carole Morrison, Michael Prager
2000 Chemical Communications  
Crystal packing effects in the previously unknown structure of ortho-xylene are found to induce a high degree of strain to the phenyl ring which is not observed in high-level ab initio structure calculations or in the crystal structures of the para and meta isomers; the potential for aromatic hydrogen bonding in the structure is discussed.
doi:10.1039/a908599h fatcat:6zexzph5bnezlh7zuf6w6w4tnm