Abstract
Abstract Fullerenes, with their extensive application potentials, have been receiving attention for their possible usage as drug delivery vehicles and devices for sensor technologies. In this work, the optimized molecular geometries, some diagnostic geometric parameters, electronic characteristics, natural bond orbital examinations and the interaction phenomena between C60, Si- or Al-doped C60 and phenylalanine amino acid molecule were investigated by the quantum mechanical calculations. It is observed that the impurity addition and using water as the solvent intensify the interaction between fullerene and amino acid system. These lead to various alterations in the electronic properties and NH stretching values of the clusters studied.
Highlights
Density functional theory (DFT) is considered as an alternative for the solution of many-electron problems instead of wave function methods
In continuation with our interests in the investigation of interaction between drug and fullerene systems (Parlak and Alver, 2017; Parlak et al, 2017), we aimed to study the interactions of Phe with undoped and Si- or Al-doped C60 fullerenes using DFT methods in both gas phase and water
The Eb energies of C60...Phe in the gas phase and water were found as -0.28 and -0.21 kcal/mol with the B3LYP, -5.97 and -5.24 kcal/mol with the M062X functional. These suggest that the nature of interaction between undoped C60 and Phe molecule occurs due to physisadsorption since Eb energies are less than 10 kcal/mol (Ameta and Penoni, 2014)
Summary
(see [11, Lemma 14.8t]h);e(irv)itnhseolLueboilnitayrdinpabiriocloognisciasltliyngcoomf apnaytibtwleosooflvaemntosdular Leonard De nition 1.4]); (vi) tthhuesLheionndaerrdinpgathireciropnossisstiibnleg aopfpalipcaatiiroonfs.oHpepnocseitfeorgthe,nerators for th Fullerenes are classes oaflsosocckenrowbanll-sahsapebducckbeamxrraabi,nmoLasneptcettlmreiAfnsuo,gl(lAlieoeic∗inr)ue,dlan(eeneisvns;e)ovataercwaelhpauitepsaLhmpeteaiedioorccinnfaifaalemlmrsrdecoonaadpdstnuaietfilysirecpooao(pefstnstie(ioovoVenn)f[..oa5Wrd,toPfdeuercnoniancpdnttoseiodsnsniesutaiticfoelyhirnzmaa9tsthi.in2oiem]eni)r.pwoTufshhrofeiueltutlyhelbexaeirltareiotmnAmiee,psssAle∗(iis) is a speci self-dual. DFT is considered as an alternative for the solution of many-electron problems instead of wave function methods. Silicon and aluminium atoms have been successfully doped into fullerenes as reported in the previous works (Bashiri et al, 2017; Fu et al, 2015; Kimura et al, 1996). This fact was the main reason of the choice of silicon and aluminium atoms as dopants. GaussView and GaussSum programs were used for the calculations and visualizations (Dennington et al, 2009; Frisch et al, 2009; O’Boyle et al, 2008)
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