Group orbitals atoms

In a nickel-containing enzyme various groups of atoms in the enzyme form a complex with the metal, which was found to be in the +2 oxidation state and to have no unpaired electrons. What is the most probable geometry of the Ni2+ complex (a) octahedral (b) tetrahedral (c) square planar (see Exercise 16.96) Justify your answer by drawing the orbital energy-level diagram of the ion. 

The angular momenta of atoms are described by the quantum numbers L, S or J. When spin-orbit coupling is important, it is the total angular momentum J which is a constant of the system. A group of atomic wavefunctions with a common J value - akin to a term, as described in Section 3.6 - comprise (27 -i- 1) members with Mj... 

As holds for other cluster systems, certain magic cluster electron counts exist, which indicates for a certain cluster-halide ratio and interstitial present the filling of all bonding molecular orbitals and therefore the thermodynamically most stable situation. For main group interstitial atoms these are 14 cluster-based electrons whereas for transition-metal interstitials the magic number is 18 [1, 10-12]. All of these phases are synthesized by high-temperature solid-state chemical methods. A remarkable variety of different structure types has been... 

Use the symmetry of the atomic orbitals of the central atom to construct (using appropriate hydrogen group orbitals) the molecular orbital diagrams for the following. 

Eq. 1 log kD, dissociation constant V, solvent-accessible surface molecular volume (A3) gH, greatest population in highest occupied molecular orbital for methyl group hydrogen atoms. 

We start with Salem s treatment of the Walden inversion Frontier orbital approximation is assumed the major interaction is supposed to be that between the nucleophile s HOMO and the substrate s LUMO. Now, according to ab initio calculations, the latter is essentially an out-of-phase combination of a carbon hybrid atomic orbital 0c with a leaving group hybrid atomic orbital 0x- In the first approximation, the LUMO wave function may be written as ... 

Molecular Orbital Theory a model that uses wave functions to describe the position of electrons in a molecule, assuming electrons are delocalized within the molecule Molecular Solid a solid that contains molecules at the lattice points Molecule a group of atoms that exist as a unit and are held together by covalent bonds... 

Neither of the Is orbitals of the hydrogen atoms of the water molecule, taken separately, transform within the group of irreducible representations deduced for that molecule. The two Is orbitals must be taken together as one or the other of two group orbitals. A more formal treatment of the group orbitals which two Is orbitals may form is dealt with in Chapter 3. 

Figure 2.7 The (top) a1 and (bottom) b2 group orbitals formed from the 1 s atomic orbitals of the two hydrogen atoms of the water molecule...

Classify the valency orbitals of the ligand atoms with respect to the point group of the molecule and identify their group orbitals. 

Correlate the orbitals of the central atom with the group orbitals of the ligand atoms and draw the MO diagram for the molecule. 

---