TY - JOUR
AU - Kiwaki, Hirone
AB - Ortho-phenylene derivatives (OPs) have tightly packed n-phenylenes with π-π stacking interactions. Although OPs have high activation energy for helical inversion, these helices undergo rapid helical inversion in acetonitrile solution. The solvent effect on helical inversion was investigated by using density functional theory calculations with the polarizable continuum model. We found that the dihedral angles become small, i.e., the twist becomes strong, with an increasing dielectric constant, and the OPs may take the symmetric helical inversion pathway in solution.
TI - Theoretical Study of Solvent Effects on the Helical Inversion of ortho-Phenylene Derivatives
JO - Chemistry Letters
DO - 10.1246/cl.171193
DA - 2018-01-31
UR - https://www.deepdyve.com/lp/oxford-university-press/theoretical-study-of-solvent-effects-on-the-helical-inversion-of-ortho-SDTi62sOto
SP - 487
EP - 489
VL - 47
IS - 4
DP - DeepDyve
ER -