Molecular structure, the effect of solvent on UV–vis and NMR, FT–IR and FT–Raman spectra, NBO, frontier molecular orbital analysis of Mitomycin anticancer drug

Abstract

In this study, the structural and spectral properties of anticancer drug ((1aR, 8R, 8as, 8bR)-6-amino-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazirino[2′,3′:3,4]pyrrolo [1,2-a]indol-8-yl)methylcarbamate that is known as the brand of Mitomycin was analyzed by computational methods of Moller–Plesset (MP2) with the LanL2DZ and LanL2MB basis sets. First, the structure of desired material was drawn using Chembio Draw Ultra software and was optimized using Gaussian 09 software. The bond length (Ȧ) and bond angle (°) were measured by computational methods. Nuclear Magnetic Resonance (NMR) was calculated in the presence of polar and nonpolar solvents to determine the chemical shifts of 13C NMR and 1H NMR. Also these values were calculated using Chembio Draw Ultra software and were compared with measured values by Gaussian 09 software. Natural Bond Orbital (NBO) and UV–vis spectrum calculated by CIS–MP2/LanL2MB were used to determine the type of transfers between the electron levels and energy gap for these electron levels was determined by electron transfers of the highest occupied molecular orbital (HOMO) and the Lowest unoccupied molecular orbital (LUMO). Fourier Transform Infrared (FT–IR) and Fourier Transform Raman (FT–Raman) were used to identify functional groups and the type of normal vibrational mode and frequency range of bonds.