Linear Energy Relationships for the Octahedral Preference of Mg, Ca and Transition Metal Ions

Abstract

Distortion energy of octahedral Mn+(H2O)4(F-)2 complexes are dominated by electrostatic and steric interactions rather than intrinsic covalent effects.

Keywords

• molecular-dynamics simulations
• density functionals
• enzymatic-reactions
• dna-polymerase
• coordination-number
• phosphoryl-transfer
• spin states
• complexes
• proteins
• mechanics