How molecules are formed:

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Presentation transcript:

How molecules are formed: generally two other molecules react

How molecules are formed: generally two other molecules react What factors are involved?

Molecule R Molecule S

Molecule R Joined through atoms r and s Molecule S

Molecule R Molecule S Makes a supermolecule Joined through atoms r and s Molecule S Makes a supermolecule

The possible interactions Molecule R Joined through atoms r and s Molecule S Makes a supermolecule

Molecule R Molecule S Makes a supermolecule Joined through atoms r and s Molecule S Lets look at FMO concepts L H Makes a supermolecule

Orbital Control Molecule R Molecule S Joined through atoms r and s Lets look at FMO concepts L H One gets preferential interaction between frontier orbitals closest in energy

If there is substantial energy difference Molecule R Joined through atoms r and s Molecule S Lets look at FMO concepts L H If there is substantial energy difference

If there is substantial energy difference Reactions are governed by charge control Molecule R Joined through atoms r and s Molecule S L H If there is substantial energy difference

Hard and Soft Acid Base Theory

Hard and Soft Acid Base Theory Charge control involves small, polarizable electron donors and acceptors

Hard and Soft Acid Base Theory Charge control involves small, polarizable electron donors and acceptors Large atoms with little or no charge almost unsovated and readily polarized

Relationship between hardness and electronegativity

Relationship between hardness and electronegativity Electronegativity = = (I + A)/2

Relationship between hardness and electronegativity Electronegativity = = (I + A)/2 Hardness = = (I-A)/2

Relationship between hardness and electronegativity I = E HOMO Electronegativity = = (I + A)/2 Hardness = = (I-A)/2 A = E LUMO

Relationship between hardness and electronegativity I = E HOMO Electronegativity = = (I + A)/2 Hardness = = (I-A)/2 A = E LUMO Thus, we see the useful relationship of hardness to FMO theory.

Thermochemical Data Bond energies (Homolytic) C-H 99 kcal/mol C-C 83 C-O 86 C-Cl 79 C-Br 66 C-I 52

Thermochemical Data Bond energies (Homolytic) C-H 99 kcal/mol C-C 83 C-O 86 C-Cl 79 C-Br 66 C-I 52

Thermochemical Data Bond energies C-H 99 kcal/mol C-C 83 C C 143 C C 194

Thermochemical Data Bond energies Try to know some trends: