Vývoj metodologie pro velmi přesné určování geometrie molekul

Socha, Ondřej

This thesis employs the combined strengths of Nuclear Magnetic Resonance (NMR) and computational methodologies to investigate chemical phenomena that influence molec- ular structure across the solid, liquid, and gas states. In the solid phase, the research focuses on chlorine quadrupole couplings, and their use in structure analysis, highlight- ing the advantages of NMR in conjunction with Density Functional Theory for data interpretation. In the liquid state, the tautomeric conversion of isocytosine is examined, underlining the role of NMR in analyzing intricate chemical exchanges. The gas phase study explores the dimerization of acetic acid using NMR, addressing previous inconsis- tencies and evaluating calculations of molecular structure and properties. The combined use of NMR and computational techniques has been instrumental in resolving existing discrepancies and providing a deeper understanding of these chemical systems. The find- ings underscore the importance of careful data interpretation and emphasise the strengths and constraints of the combined methodologies. 1

host :: přihlásit Digitální repozitář
		Hledej		Nový záznam		Nápověda		O repozitáři