A C-PCM Outlook of Structural and Spectroscopic (IR, ¹H NMR) Properties of [Cp₂Mo(6-mercaptopurine)]Cl Complex

In the present research, solvent effect on the structure and spectroscopic properties of two isomers of Cp₂Mo(6-mercaptopurine)]⁺ complex was illustrated. Solvent effect was investigated using conductor-like polarizable continuum model (C-PCM). Solvation energy, relative energy and dipole moment values of these complexes were computed. Vibrational analyses and ¹H NMR of the two proposed structures of title complex was reported. The impact of solvent on the energetic stability, polarity, N–H stretching vibration and H7 chemical shift was illustrated. Correlations of these parameters with McRae function (F_McRae(ε)) and Suppan function (F_Suppan(ε)) were clarified.