First hyperpolarizability of some nonconjugated donor-acceptor 3D molecules: Noncentrosymmetric crystal through conformational flexibility

K. Srinivas, Sanyasi Sitha, V. Jayathirtha Rao, K. Bhanuprakash, K. Ravikumar, S. Philip Anthony, T. P. Radhakrishnan

Research output: Contribution to journalArticlepeer-review

30 Citations (Scopus)

Abstract

Four derivatives of 2,4,6-tris(benzylamino)-1,3,5-triazine are synthesized and detailed computational and nonlinear optical investigations are carried out. Computations indicate near degenerate conformations (C3 and C 1 symmetry) in all systems in the gas phase; the dipole moments are also of similar magnitude in all of them except molecule 4 [2,4,6-tris(4- fluorobenzylamino)-1,3,5-triazine]. 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 nonconjugated structure. Molecule 4 crystallizes in a noncentrosymmetric structure by adopting the conformation with the lower dipole moment; it also shows optical SHG in the solid state.

Original languageEnglish
Pages (from-to)965-973
Number of pages9
JournalJournal of Materials Chemistry
Volume15
Issue number9
DOIs
Publication statusPublished - 7 Mar 2005
Externally publishedYes

ASJC Scopus subject areas

  • General Chemistry
  • Materials Chemistry

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