NLO Activity in some non-conjugated 3D triazine derivatives: A non-centrosymmetric crystal through conformational flexibility

Article abstract of DOI:10.1039/b512362c

Four derivatives of 2,4,6-tris(benzyloxy)-1,3,5-triazine are synthesized and detailed computational and non-linear optical investigations are carried out. Computations indicate four conformations with different energies in all the systems in the gas phase; and the individual dipole moments are also of different magnitude. HRS measurements of these molecules in solution reveal moderately large β values; structure-property relations are analyzed through computations. These molecules have one added advantage of nearly 100% optical transmission through the visible range, due to the non-conjugated structure. Molecule 1 [2,4,6-tris(benzyloxy)-1,3,5-triazine] crystallizes in a non-centrosymmetric space group by adopting the conformation with the lowest dipole moment but not the lowest energy. It also shows SHG activity in the solid state. The Royal Society of Chemistry 2006.