Electronic structure of the nickel(II) complex of the Schiff base of (S)-N-(2-benzoylphenyl)-1-benzylprolinamide and glycine.
The experimental charge density of the Ni(II) complex of the Schiff base of (S)-N-(2-benzoylphenyl)-1-benzylprolinamide and glycine was derived from high-resolution single-crystal X-ray diffraction data (lambda = 0.5604 A) at low temperature (100 K) with synchrotron radiation at the beamline F1 using a CCD area detector. The central Ni atom is pseudo-square-planar coordinated by three N atoms [1.9414 (3), 1.8559 (3) and 1.8533 (3) A] and by one O atom [1.8620 (4) A]. The N(1) atom is 0.359 A above the plane defined by the atoms Ni(1), N(2) and N(3). The d-orbital population analysis reveals an oxidation state for the Ni atom of +2 with the configuration d(8) and a hole mainly in the d(x(2)-y(2)) orbital, located in the plane of the four ligating atoms. The prochiral reaction centre was examined by topological analysis.
Department of Physical Chemistry, Faculty of Chemical and Food Technology, Slovak University of Technology, SK-812 37 Bratislava, Slovak Republic. kozisek@cvt.stuba.sk
Jozef
J
Kozísek
Marek
M
Fronc
Pavol
P
Skubák
Alexander
A
Popkov
Martin
M
Breza
Hartmut
H
Fuess
Carsten
C
Paulmann
D001593:Benzyl Compounds / Q000737:chemistry; D018360:Crystallography, X-Ray; D005998:Glycine / Q000737:chemistry*; D008958:Models, Molecular; D009532:Nickel / Q000737:chemistry*; D009942:Organometallic Compounds / Q000138:chemical synthesis / Q000737:chemistry; D011392:Proline / Q000031:analogs & derivatives* / Q000737:chemistry*; D012545:Schiff Bases / Q000138:chemical synthesis / Q000737:chemistry*; D055672:Static Electricity
D001593:Benzyl Compounds; D009942:Organometallic Compounds; D012545:Schiff Bases; D009532:Nickel; D011392:Proline; D005998:Glycine; C056291:prolinamide