Chlorofluorocarbons are a source of atomic chlorine in the stratsosphere. In thi

Question

Chlorofluorocarbons are a source of atomic chlorine in the stratsosphere. In this problem the energy needed to dissociate the C-Cl bond in CF3Cl will be determined.

(a.) Perform a Hartree-Fock 3-21G calculation on the freon CF3Cl and determine the minimum energy of this compound.

(b.) Select the C-Cl bond and calculate the groundstate potential energy surface along this coordinate by determining the energy of the compound for the following C-Cl bond lengths (in angstroms): 1.4; 1.5; 1.6; 1.7; 1.8; 2.0; 2.2; 2.4; 2.6; 2.8; 3.0; 4.0; 5.0; 6.0

(c.) Using the difference between the minimum of the potential energy surface to the energy at 6.00 angstroms, determine the barrier to dissociation.

Explanation / Answer

The bond energy of the C-Cl bond in CF3Cl is 339 KJ/mol.

Let's start by adjusting units, and moving from a molar basis to an individual molecule :

( 339 KJ/mol ) ( 103 J/KJ ) ( mol / 6.023 x 1023 ) = 5.63 x 10-19 J

This is the energy required to dissociate the C-Cl bond of one molecule .

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