Naslov
Conformational analysis of 1N,3N-substituted imidazole 2-aldoximes

Autori
Sović, Karlo ; Spahić, Zlatan ; Primožič, Ines ; Hrenar, Tomica

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

Izvornik
27. hrvatski skup kemičara i kemijskih inženjera : Knjiga sažetaka / Marković, Dean ; Meštrović, Ernest ; Namjesnik, Danijel ; Tomašić, Vesna - Zagreb : Hrvatsko kemijsko društvo, 2021, 138-138

Skup
27. hrvatski skup kemičara i kemijskih inženjera (27HSKIKI)

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

Vrsta sudjelovanja
Poster

Vrsta recenzije
Domaća recenzija

Ključne riječi
N, N-disubstituted imidazole 2-aldoximes ; conformational analyses

Sažetak
Full conformational analyses of N, N-disubstituted imidazole 2-aldoximes were performed by the grid search of potential energy surfaces (PES). PES were spanned by relevant torsional coordinates and the grid search was conducted using the rigid scan[1] as well as the adaptive relaxed scan.[2] Each scan was performed by the systematic variation in relevant torsional coordinates for a defined step size. These two scan algorithms differ in the type of quantum chemical calculation performed (single point calculation or molecular geometry optimization) where the geometry optimization is performed for those atoms that do not participate in the definition of a particular torsional coordinate. Additionally, in adaptive relaxed scan a fine control mechanism including a guided variable search of defined points on the N-dimensional surface was implemented. If the investigated system runs into the forbidden areas of PES due to the large step size, a guided variable search will reiterate and approach the forbidden areas with a smaller step thus insuring the smoothness in PES. PES were calculated at the semiempirical level of the theory using the PM7 method implemented in MOPAC2016.[3] All local minima in PES were determined from the generated surfaces and corresponding structures were further subjected to geometry optimization at the B3LYP-D3/6-311++G(d, p) level of the theory and clustered. The results of these conformational analyses will be compared, and the conformers relative content will be determined using the Maxwell-Boltzmann distribution at the room temperature.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA