@article{StorchMaierWessigetal.2016,
  author    = {Storch, Golo and Maier, Frank and Wessig, Pablo and Trapp, Oliver},
  title     = {Rotational Barriers of Substituted BIPHEP Ligands: A Comparative Experimental and Theoretical Study},
  series = {European journal of organic chemistry},
  volume    = {22},
  journal   = {European journal of organic chemistry},
  publisher = {Wiley-VCH},
  address   = {Weinheim},
  issn      = {1434-193X},
  doi       = {10.1002/ejoc.201600836},
  pages     = {5123 -- 5126},
  year      = {2016},
  abstract  = {The interconversion barriers of 14 different 3,3- and 5,5-disubstituted tropos BIPHEP [2,2-bis(diphenylphosphino)-1,1-biphenyl] and BIPHEP(O) [2,2-bis(diphenylphosphoryl)-1,1-biphenyl] ligands were investigated by enantioselective dynamic high performance liquid chromatography (DHPLC) and DFT calculations using the B3LYP/6-31G* and M06-2X/6-31G* levels of theory. The experimentally determined enantiomerization barriers varied from 86.8 to 101.4 kJmol(-1) and were found to be in excellent agreement with the calculated data. The root-mean-square deviations are 7.3 kJmol(-1) for the B3LYP functional and 11.3 kJmol(-1) for the M06-2X method.},
  language  = {en}
}