Naslov
The Role Of London Dispersion In The Formation Of Diamantane Clusters Inside Helium Nanodroplets

Autori
Šekutor, Marina ; Alić, Jasna ; Messner, Roman ; Lackner, Florian ; Ernst, E. Wolfgang

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
27th Croatian Meeting of Chemists and Chemical Engineers and 5th Symposium Vladimir Prelog : Book of Abstracts / Marković, Dean ; Meštrović, Ernest ; Namjesnik, Danijel ; Tomašić, Vesna - Veli Lošinj : Hrvatsko kemijsko društvo, 2021, 57-57

Skup
27. hrvatski skup kemičara i kemijskih inženjera (27HSKIKI) ; 5. simpozij Vladimir Prelog

Mjesto i datum
Veli Lošinj, Hrvatska, 05.10.2021. - 08.10.2021

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
Diamondoids ; London dispersion ; Helium nanodroplets ; Computations ; Clusters

Sažetak
Helium nanodroplets (HNDs) are unique hosts for the study of weak interactions between molecules since helium has very low polarizability and becomes superfluid at low pressures and near-zero Kelvin temperatures, thus making it an ideal medium for trapping weakly binding van der Waals complexes.[1, 2] For our study we chose diamantane molecules that are bulky and rich in C–H bonds because they can readily engage in London dispersion (LD) intermolecular interactions with each other. When HNDs were doped with diamantane molecules, we observed spontaneous cluster conglomeration and the formed clusters were analyzed by time-of flight mass spectrometry (Figure 1).[3] We also successfully identified and characterized magic number clusters, distinct cluster sizes with large abundances. The experimental findings were supported by meta- dynamics simulations and subsequent DFT computations in order to further analyze the observed cluster structures. The obtained interaction energies were attributed to LD attraction and we could therefore quantitatively demonstrate that dispersion interactions indeed dominate molecule packing in these diamantane assemblies.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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