Electronic origin for enhanced nonlinear optical response of complexes from tetraalkylammonium halide and carbon tetrabromide: Electrostatic potentials of intermolecular donor-acceptor dyads

Wendan Cheng, Juan Shen, Dongsheng Wu, Xiaodong Li, Youzhao Lan, Feifei Li, Shuping Huang, Hao Zhang, Yajing Gong

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

Electronic origin for nonresonant enhancement of nonlinear optical response in the complexes formed from tetraalkylammonium halide and carbon tetrabromide is provided in view of electrostatic potentials of intermolecular donor (halide ion)-acceptor (CBr4). The calculated electrostatic potentials of donor-acceptor range from -4.83 to -7.70 kcal mol-1 and show a decreasing order of [Et4Cl-⋯Br] > [Et 4Br-⋯Br] ≅ [Et4I -⋯Br] > [Bu4Br-⋯Br]. The calculated second-order susceptibilities of solid complexes are in an increasing order of [NEt4Cl·CBr4] < [NEt 4Br·CBr4] ≅ [NEt4I·CBr 4] < [NBu4Br·CBr4·C 36O]. It has been shown that the donor/ac ceptor dyads make the exclusive contribution to nonlinear optical response. A large size of halide or tetraalkylammonium ion results in a small electrostatic potential and large nonlinear optical response in these charge-transfer complexes. It indicates that a small supermolecular interaction will create a large nonlinear optical response, and it gives a clue to design the molecular complexes with large non-linear optical susceptibility.

Original languageEnglish (US)
Pages (from-to)6880-6887
Number of pages8
JournalChemistry - A European Journal
Volume12
Issue number26
DOIs
StatePublished - Sep 6 2006

Keywords

  • Charge transfer
  • Electrostatic interactions
  • Hyperpolarizability
  • Molecular cluster
  • Nonlinear optics

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