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- W1557916405 abstract "The goal of this PhD work was the application of tools of computational chemistry invarious research areas of chemistry.The first chapter deals with the mechanism of the unusual spontaneous cyclization ofAcridin-9-ylmethyl thioureas observed during the attempted synthesis of newspirocompounds based on the acridine skeleton. The reaction path simulations wereperformed using ab initio quantum chemistry methods. The new reaction mechanism wassuggested, in which the thione tautomer of thiourea intermediate plays a crucial role anddetermines the course of the whole reaction.In the second part, structural aspects of the modified DNA double strand wereinvestigated by means of molecular dynamics. Simulations shed light on the behaviour ofthe deformed double strand upon irradiation. The observed phenomena can be explainedin terms of local deformations caused by two CPD units, which cause the preference ofthe electron transfer in one direction.The goal of this theoretical study was to attempt to find answers to particular questionsemerging during the practical experiments. In this regard, it was successful. I see it as anice example of combining the experimental work with theoretical models in pursuingthe common objective. As the science advances, more sophisticated problems areemerging. To address these questions, more complex approaches are required. And in myopinion, the computational chemistry has already established its firm and undisputableposition as a powerful tool in the modern era of multi-disciplinary projects." @default.
- W1557916405 created "2016-06-24" @default.
- W1557916405 creator A5051557614 @default.
- W1557916405 date "2005-01-01" @default.
- W1557916405 modified "2023-09-25" @default.
- W1557916405 title "Elucidation of chemical phenomena by means of computational chemistry" @default.
- W1557916405 doi "https://doi.org/10.5451/unibas-003686915" @default.
- W1557916405 hasPublicationYear "2005" @default.
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