The electronic structure of 2-chloro-2′-deoxyadenosine (drug) studied by Cl-NQR spectroscopy and ab initio calculations

Electronic structure and conformation of 2-chloro-2′-deoxyadenosine (2CldAdo) and 2-chloroadenosine (2ClAde) have been studied by ³⁵Cl-NQR spectroscopy and ab initio calculations by the B3LYP/6-31G^* method.

The usefulness of NQR spectroscopy and ab initio calculations for the investigation of redistribution of electron density and structural changes in 2CldAdo and 2ClAde was assessed and a comparison of the electron distribution in the unsubstituted 2ClAde (monomer, dimer) and the substituted 2ClAdo was made.