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Full-Text Articles in Physical Sciences and Mathematics
Dissection Of The Factors Affecting Formation Of A Ch∙∙∙O H-Bond. A Case Study, Steve Scheiner
Dissection Of The Factors Affecting Formation Of A Ch∙∙∙O H-Bond. A Case Study, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
Quantum calculations are used to examine how various constituent components of a large molecule contribute to the formation of an internal CH∙∙∙O H-bond. Such a bond is present in the interaction between two amide units, connected together by a series of functional groups. Each group is removed one at a time, so as to monitor the effect of each upon the H-bond, and thereby learn the bare essentials that are necessary for its formation, as well as how its presence affects the overall molecular structure. Also studied is the perturbation caused by change in the length of the aliphatic chain …
Regioselectivity Of The Interaction Of Temozolomide With Borane And Boron Trifluoride, Okuma Emile Kasende, Jules Tshishimbi Muya, Steve Scheiner
Regioselectivity Of The Interaction Of Temozolomide With Borane And Boron Trifluoride, Okuma Emile Kasende, Jules Tshishimbi Muya, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
MP2 and B3LYP calculations are used to predict the most favorable site of temozolomide toward BH3 and BF3 which are classical Lewis acids. Binding energies, charge transfers, and bond length perturbations of the temozolomide in various complexes indicate that the N12 atom is the preferred attack site for BH3, while BF3 prefers the O17 atom. The interactions are quite strong, as much as 100 kJ/mol for BH3 and more than 60 kJ/mol for BF3. The molecular electrostatic potential surrounding temozolomide is most negative around the O atoms, which is unable to explain the energetic order of binding of the Lewis …