| Title |
Sudėtingų molekulinių sistemų BMR spektrinių parametrų modeliavimas kvantinės mechanikos ir molekulinės dinamikos metodais / |
| Translation of Title |
Modeling of NMR spectral parameters of complex molecular systems by quantum mechanics and molecular dynamics methods. |
| Authors |
Lengvinaitė, Dovilė |
| Full Text |
|
| Pages |
40 |
| Keywords [eng] |
NMR spectroscopy ; ionic liquids ; molecular modeling ; QM/MM |
| Abstract [eng] |
The main goal of the thesis is to get insight into the structural properties of heterogeneous ionic liquids and their mixtures with molecular solvents as well as of strongly-associating carboxylic acids with complex dynamical equilibrium. To achieve this goal, an advanced MD-QM/MM modeling method was used in combination with experimental NMR measurements. The thesis consists of three main parts. In the first, the MD-QM/MM method was for the first time applied for the analysis of ion pairing phenomenon in [C10mim][Cl] IL in traditional molecular solvents. In the second part, the nanostructural organization in mixtures of the [C4mim][Cl] ionic liquid and water was in great detail investigated for the first time by applying the MD-QM/MM approach. It has been shown, that the non-monotonic evolution of the chemical shift of water is due to equilibrium between water molecules which form hydrogen bonds with other water molecules and water molecules which form hydrogen bonds with chloride anions. The MD-QM/MM approach was for the first time applied for the analysis of the intermolecular structure of glacial acetic acid. |
| Dissertation Institution |
Vilniaus universitetas. |
| Type |
Summaries of doctoral thesis |
| Language |
Lithuanian |
| Publication date |
2022 |
