Abstract
We present theoretical studies of the G3-Factor and two derivatives, the methylated (G3Me) and the fluorinated (G3F) endoperoxides. These endoperoxides were previously tested as alternative drugs against the parasite causing malaria. They showed promising activity. [Display omitted] The geometry of each compound was optimized in its lowest singlet and triplet spin states at the B3LYP/6-311G ∗ level of theory. It was followed by a NBO analysis. The ground state of the G-Factors is a singlet. The geometric parameters found by the DFT calculations are in agreement with available experimental results. The spin density distribution for the triplet state shows a biradical [ ▪] molecule. The singlet–triplet splitting is of 36.60, 33.96 and 34.09 kcal/mol (B3LYP/6-311G ∗) and of 36.07, 33.51 and 33.60 kcal/mol (B3LYP/6-311++G ∗∗) for the G3-Factor and the G3Me and G3F derivatives, respectively.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
