Abstract:<p>In this work, the ONIOM method, recognized for its effectiveness on large molecules, was used to determine the geometric, energetic, and spectroscopic parameters of hydrogen bond interactions of mycolactone C. Mycolactone C; one of the most virulent forms of toxin, found in Africa and Australia. It has eight (08) oxygen heteroatoms which are all hybridized sp<sup>2</sup> and sp<sup>3</sup>. Using quantum chemistry methods, at the ONIOM level (B3LYP/6-311+G (d, p): AM1), we have… Show more
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