Pregled bibliografske jedinice broj: 845661
Modeling the structure and reactivity of organic compounds using a new cluster-continuum solvation method
Modeling the structure and reactivity of organic compounds using a new cluster-continuum solvation method // Math/Chem/Comp 2016
Dubrovnik, Hrvatska, 2016. (predavanje, nije recenziran, sažetak, znanstveni)
CROSBI ID: 845661 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Modeling the structure and reactivity of organic compounds using a new cluster-continuum solvation method
Autori
Igor Rončević ; Zlatko Mihalić
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Skup
Math/Chem/Comp 2016
Mjesto i datum
Dubrovnik, Hrvatska, 20.06.2016. - 26.06.2016
Vrsta sudjelovanja
Predavanje
Vrsta recenzije
Nije recenziran
Ključne riječi
microsolvation DFT solvation cluster-continuum EFP
Sažetak
Despite the advancement of implicit solvent models, explicit solvation – or rather, cluster-continuum methods – are still necessary for the accurate description of most polar reactions. We attempt to answer two important problems: “How many (explicit solvent molecules are needed)?” and “Where (to put them)?” As an answer, we present an unbiased, widely applicable, accurate and efficient method for cluster continuum solvation modeling. The presented method provides a recipe for finding and selecting solvent molecules which are important for the accurate description of the modeled solute. This recipe is, in principle, the same for all solutes, including reaction intermediates and transition structures, and applicable to any solvents. The most important feature of this method is a novel approach for the generation of clusters, in which only important solvent molecules are added to the solute. This approach is based on the concept of functional group solvation basins (FGSB), which are constructed by combining solvation spheres centered on functional groups. Solvation sphere radii are defined by analyzing radial distribution functions of solvent molecules around solute functional groups, which enables the elimination of molecules unperturbed by the solute. Also, the presented method implements a procedure for simple, effective and unbiased generation of geometries with a selected number of solvent molecules. This is achieved by sorting the solvent molecules according to their interaction energy.
Izvorni jezik
Engleski
Znanstvena područja
Kemija