Investigation of naproxen drug using mass spectrometry, thermal analyses and semi-empirical molecular orbital calculation

Abstract EN

A Naproxen (C14H14O3 M.W.

=230) drug is a non-steroidal antiinflammatory agent.

The drug was investigated by mass spectrometry (MS) at 70 and 12 eV of ionizing electron, and by thermal analysis (TA) measurements (TG/DTG and DTA).

On the other hand, the calculations were performed on the neutral and charged species using semi-empirical molecular orbital (MO) calculation, PM3 procedure.

These calculations included, bond length, bond order, bond strain, partial charge distribution, ionization energy and heats of formation (ΔHf).

Mass spectral fragmentation (MS) and thermal analysis (TA) decomposition were proposed and compared to each other to select the most suitable scheme representing the correct fragmentation pathway of the drug in both techniques.

MO calculations provide additional information about the first rupture and subsequent one as well as the stability of neutral and ionized species.