Structures and properties of dacarbazine –BX۳ (X=F, Cl) complexes: an investigation with Hartree-Fock, and Density Functional Theory

Quantum mechanical ab initio calculations at the HF/۶-۳۱G** level and the DFT method at the B۳LYP/۶-۳۱G** level have been used to predict the binding energies and geometries of the dacarbazine-BX۳ (X=F, Cl) system. Four different conformers corresponding to the minimum points on the molecular energy hyper surface were found for each of the dacarbazine-BF۳ and dacarbazine-BCl۳ systems. In conformers of (a) and (e), the oxygen atom of cytosine donated its lone-pair electron to the empty p orbital of the boron atom and it exhibited the most structural stability.