Structural Chemistry

, Volume 9, Issue 6, pp 395–402

The Electron Distribution in the Nonlinear Optical Material 2-Amino-5-Nitropyridinium Dihydrogen Phosphate

  • Anna Puig-Molina
  • Angel Alvarez-Larena
  • Juan F. Piniella
  • Sean T. Howard
  • François Baert
Article

DOI: 10.1023/A:1022411930085

Cite this article as:
Puig-Molina, A., Alvarez-Larena, A., Piniella, J.F. et al. Structural Chemistry (1998) 9: 395. doi:10.1023/A:1022411930085

Abstract

The topological analysis of the 2-amino-5-nitropyridinium dihydrogen phosphate, 2A5NPDP, and the experimental electron density distribution determined from X-ray diffraction data interpreted in terms of the Hansen & Coppens pseudoatom formalism [1] is presented. The bond critical point properties of the total experimental electron density agree fairly well with ab initio Hartree-Fock calculations for the isolated ions. The analysis of the hydrogen-bond critical points shows the crystal H-bond framework to involve four anions and one cation. All the H-bond critical points show small positive ∇2ρ(r) values, consistent with ionic closed-shell interactions between the participant atoms.

Electron densitytopological analysis2-amino-5-nitropyridinium dihydrogen phosphatenonlinear opticsdipole moment

Copyright information

© Plenum Publishing Corporation 1998

Authors and Affiliations

  • Anna Puig-Molina
    • 1
  • Angel Alvarez-Larena
    • 1
  • Juan F. Piniella
    • 1
  • Sean T. Howard
    • 2
  • François Baert
    • 3
  1. 1.Area de Cristallografia i Mineralogia. Dept. de GeologiaUniversitat Autònoma de BarcelonaBellaterra, BarcelonaSpain
  2. 2.Department of ChemistryUniversity of Wales, CardiffCardiffUnited Kingdom
  3. 3.Dynam. Struct. Mat. Molec. Lab.Université des Sciences et Technologies de LilleVilleneuve D'AscqFrance