Heats of formation of organic molecules containing halogen atoms calculated by
ab initio methods

 

 

Damir Kovacek, Roman Urbanovski, Denis Balazic, Ivana Jelicic

 

 

Faculty of Food Technology and Biotechnology, University of Zagreb, Pierottijeva 6, HR-10000 Zagreb, Croatia

 

 

 

Ab initio calculations have been performed at the HF/STO-3G, HF/6-31G* and B3LYP/6-31G* level on a variety of organic compounds containing different halogen atoms. Semiempirical AM1 calculations have been used for geometry optimization, while simple protocol was chosen and described for converting obtained total energies to the enthalpies of formation. Results established at B3LYP/6-31G*//AM1 level are in a good accordance with experimental data, so this single point calculation could be method of choice for calculations enthalpies of formation of other compounds with halogen atoms.