Identyfikatory
Warianty tytułu
Time-resolved properties of intermolecular C-H···F hydrogen bonds
Języki publikacji
Abstrakty
The hydrogen bond is one of the most important and interesting phenomena in nature. In this publication we will shed light on the discovery of hydrogen bond and a time evolution of its definition in the last 100 years. Both structural and spectroscopic parameters of the hydrogen bond will be discussed. A special focus will be given to the latest IUPAC definition of the hydrogen bond and its consequences to scientific research. The main aim of this study is to highlight theoretical studies based on first principles calculations and molecular dynamics simulations which not only support experimental results but also provide parameters which are crucial to understand the nature of hydrogen bonds. Particular attention will be given to methods and theoretical ideas used in the computational studies of hydrogen bonds. Utilizing static DFT/ab initio calculations and molecular dynamics simulations enables comparison of different binding energies and studying time evolution of the hydrogen-bonded molecular system on the atomistic level. We will discuss time-resolved properties of weak intermolecular hydrogen bonds, using as an example C-H···F containing model systems, namely F3CH*(HF)n molecular complexes and (F3CH)2-4 aggregates.
Wydawca
Czasopismo
Rocznik
Tom
Strony
899--919
Opis fizyczny
Bibliogr. 123 poz., rys., tab., wykr.
Twórcy
autor
- Uniwersytet Jana Kochanowskiego w Kielcach ul. Uniwersytecka 7, 25-407 Kielce
autor
- Uniwersytet Jana Kochanowskiego w Kielcach ul. Uniwersytecka 7, 25-407 Kielce
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Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-4f632b2a-7470-40a6-bd29-9db4dc462ea9