First-shell coordination sphere

H-T, it was observed that the reaction barriers for the ratedetermining steps were well above the general kinetic requirements of an enzymatic catalytic process (15-20 kcal/mol). Then, the three water molecules (W362, W615, W213) in the catalysis area were also taken into account by adding them to the contents of Model B so that the Ca first-shell coordination sphere is complete and tested upon methanol oxidation in protein environment to provide extended analysis on the oxidation mechanisms. 

VII. TOTAL ENERGETIC REQUIREMENTS TO INDUCE THE GLASS TRANSITION VIA CONSIDERATION OF THE FIRST-SHELL COORDINATION SPHERE IN TRANSITION... 

Divalent late transition metals like cobalt (d ), nickel (d ), and copper (d ) in the first row of the d-block can use five 3d orbitals, one 4s orbital, and three 4p orbitals to form 4-, 5-, or 6-coordinate complexes. As a general rule, if there are N ligands in the first-shell coordination sphere of a transition metal complex, then there should be N bonding molecular orbitals, N anti-bonding molecular orbitals, and 9-N nonbonding molecular orbitals. Exceptions to this rule occur in some square-planar complexes in which three orbitals with the same symmetry properties overlap and form chemical bonds. Usually, some coordination sites in the first-shell of the... 

E Displacement of Weak Neutral Bases in the First-Shell Coordination Sphere by Stronger Bases... 

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