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.
Kozísek
Jozef
J
Department of Physical Chemistry, Faculty of Chemical and Food Technology, Slovak University of Technology, SK-812 37 Bratislava, Slovak Republic. kozisek@cvt.stuba.sk
Fronc
Marek
M
Skubák
Pavol
P
Popkov
Alexander
A
Breza
Martin
M
Fuess
Hartmut
H
Paulmann
Carsten
C
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