Structural and spectroscopic properties of voriconazole and fluconazole – Experimental and theoretical studies

Abstract The article compares the experimental Fourier transform-infrared, Ultraviolet-visible (UV-vis), and proton nuclear magnetic resonance ( 1 H NMR) spectra of voriconazole fluconazole with density functional theory (DFT) calculations using five different functionals. results were compared previously reported data related to its analogue – posaconazole. analysis calculated infrared (IR) use PBE1PBE (voriconazole) or APF (fluconazole) functionals shows good accordance IR spectrum. best compatibility between theoretical UV was observed B3LYP for fluconazole, respectively. reason difference in UV-vis discussed based on linear response time-dependent DFT natural bond orbital methods. NMR spectrum that formalism, particularly M06L functionals, gives an accurate description chemical shifts.