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

K. Srinivas, Sanyasi Sitha, V. Jayathirtha Rao, K. Bhanuprakash, K. Ravikumar

Research output: Contribution to journalArticlepeer-review

28 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)496-504
Number of pages9
JournalJournal of Materials Chemistry
Volume16
Issue number5
DOIs
Publication statusPublished - 2006
Externally publishedYes

ASJC Scopus subject areas

  • General Chemistry
  • Materials Chemistry

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