| Title |
Vibrational spectroscopic study of non-aromatic heterocyclic molecular compounds / |
| Translation of Title |
Nearomatinių heterociklinių molekulinių darinių tyrimas virpesinės spektroskopijos metodais. |
| Authors |
Stocka, Joanna |
| DOI |
10.15388/vu.thesis.472 |
| Full Text |
|
| Pages |
158 |
| Keywords [eng] |
matrix isolation ; infrared spectroscopy ; molecular dynamics simulations ; saturated heterocyclic compounds ; conformational diversity |
| Abstract [eng] |
The dissertation concerns conformational analysis of non-aromatic heterocyclic molecular compounds by means of vibrational spectroscopy and quantum chemical calculations. Such compounds have very large conformational diversity due to the non-planar ring shape, presence of the heteroatoms in the cyclic ring and various radicals attached to it. In this work novel approach combining matrix isolation infrared spectroscopy, static quantum chemical calculations and molecular dynamics simulations were used. Such unique approach allowed the doctoral student to shed some light on conformational problem of non-aromatic heterocyclic molecular compounds, to explain peculiarities of stability of such compounds taking in to account formation of weak hydrogen bonds between title compounds and the surrounding matrix media. |
| Dissertation Institution |
Vilniaus universitetas. |
| Type |
Doctoral thesis |
| Language |
English |
| Publication date |
2023 |
