Abstract

Theoretical structures of anhydrous (A), mono (M), di (D) and trihydrate (T) species of bronchodilator theophylline agent have been studied by using hybrid B3LYP/6–311++G** calculations to analyse the role of water molecules in its properties, reactivities and behaviours. The dipole moments increase with the number of water molecules (N) while the volumes (V) and solvation energies evidence behaviours lineal with N. D species shows higher V contraction, as T while A and M show slight V expansions. MEP surfaces show increase in energy from A to T. NBO studies reveal that T is most stable in the gas phase while A in solution. Gap values show that D is the most reactive species in gas phase while A in solution. Complete assignments of all the species and their scaled force constants are reported including librations of water molecules.

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