TY - JOUR
T1 - Syntheses, characterization and quantum chemical study of tris{2-[2-(N-hydroxyiminomethyl)phenzoxy]ethyl}amine
AU - Wang, Jun
AU - Jiang, Min
AU - Xu, Hong
AU - Zhou, Hua
PY - 2005/1
Y1 - 2005/1
N2 - The new complex tris{2-[2-(N-hydroxyiminomethyl)phenzoxy]ethyl}amine has been synthesized and characterized by IR, NMR spectra and single-crystal X-ray analysis. The compound crystallizes in the triclinic system, space group R-3r, with lattice parameters a=1.9100(2) nm, b=1.9100(2) nm, c= 1.9100(2) nm, α=109.500(2)°, β=109.500(2)°, γ=109.500(2)°, Z=6, R1=0.0568, wR2=0.1766. In the crystal lattice, the molecules form a three-dimensional network structure through hydrogen bonds. The C-H⋯O and the C-C⋯N intermolecular hydrogen bonds connect the title complex to yield cubic supramolecular structure. Charge distribution of the title complex was investigated by quantum chemical semi-empirical method ZINDO/1 using HyperChem6.0 program and G98 with B3LYP/6-311G** basis sets.
AB - The new complex tris{2-[2-(N-hydroxyiminomethyl)phenzoxy]ethyl}amine has been synthesized and characterized by IR, NMR spectra and single-crystal X-ray analysis. The compound crystallizes in the triclinic system, space group R-3r, with lattice parameters a=1.9100(2) nm, b=1.9100(2) nm, c= 1.9100(2) nm, α=109.500(2)°, β=109.500(2)°, γ=109.500(2)°, Z=6, R1=0.0568, wR2=0.1766. In the crystal lattice, the molecules form a three-dimensional network structure through hydrogen bonds. The C-H⋯O and the C-C⋯N intermolecular hydrogen bonds connect the title complex to yield cubic supramolecular structure. Charge distribution of the title complex was investigated by quantum chemical semi-empirical method ZINDO/1 using HyperChem6.0 program and G98 with B3LYP/6-311G** basis sets.
KW - Oxime
KW - Quantum chemical
KW - Schiff base
KW - Single crystal
KW - Tris{2-[2-(N-hydroxyiminomethyl)phenzoxy]ethyl}amine
UR - http://www.scopus.com/inward/record.url?scp=15744375640&partnerID=8YFLogxK
M3 - 文章
AN - SCOPUS:15744375640
SN - 0253-2786
VL - 25
SP - 120
EP - 124
JO - Chinese Journal of Organic Chemistry
JF - Chinese Journal of Organic Chemistry
IS - 1
ER -