ISSN:
1572-9001
Keywords:
Electron density
;
topological analysis
;
2-amino-5-nitropyridinium dihydrogen phosphate
;
nonlinear optics
;
dipole moment
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1023/A:1022411930085
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