Use of the CNDO method for the study of the electronic structure and properties of complexes of the transition metals

1977 ◽  
Vol 17 (3) ◽  
pp. 478-506 ◽  
Author(s):  
V. I. Baranovskii ◽  
O. V. Sizova ◽  
N. V. Ivanova
Keyword(s):  
Electronic Structure ◽  
Transition Metals ◽  
Structure And Properties ◽  
Cndo Method

MO study of Td-D4h equilibrium in complexes of transition metals. II. Equilibrium in tetrafluoro and tetrabromo complexes of atoms of the first transition row

1984 ◽  
Vol 49 (12) ◽  
pp. 2837-2856 ◽  
Author(s):  
Peter Pelikán ◽  
Marek Liška
Keyword(s):  
Electronic Structure ◽  
Transition Metals ◽  
Central Atom ◽  
Spin States ◽  
Cndo Method ◽  
Oxidation Degree ◽  
High Spin States ◽  
Square Planar ◽  
Complexes Of Transition Metals ◽  
Square Planar Complexes

The CNDO method for transition metals in the UHF version has been used to study the equilibrium of configuration isomers of tetrahedral and square-planar tetrafluoro and tetrabromo complexes of the first transition row atoms in the oxidation degree II (Mn(II), Fe(II), Co(II), Ni(II), Cu(II) both in low-spin and in high-spin states. The results show that the ability (given by electronic structure of the central atom) to form the square-planar complexes decreases monotonously in the series: Mn(II) > Fe(II) > Co(II) > Ni(II) > Cu(II). With respect to the effect of the electronic structure of ligands, the same ability decreases in the series: F- > Cl- > Br-.

Effect of Covalent Chemistry on the Electronic Structure and Properties of Carbon Nanotubes and Graphene

2012 ◽  
Vol 46 (1) ◽  
pp. 65-76 ◽  
Author(s):  
Elena Bekyarova ◽  
Santanu Sarkar ◽  
Feihu Wang ◽  
Mikhail E. Itkis ◽  
Irina Kalinina ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Structure ◽  
Structure And Properties
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