Matches in SemOpenAlex for { <https://semopenalex.org/work/W2942605313> ?p ?o ?g. }
- W2942605313 endingPage "1419" @default.
- W2942605313 startingPage "1409" @default.
- W2942605313 abstract "Interaction of small neutral coinage metal clusters (M19 = Ag19/Au19) with thiol/alkoxy radical (E = -SCH3, -OCH3, and -OCH2CH3) has been investigated to understand the bonding mechanism in the coinage metal−molecule junctions, which would allow to design biocompatible materials. In this study, structure, reactivity, and energy decomposition analysis (EDA) of M19−E complexes have been unravelled using density functional theory (DFT) based Perdew, Burke and Ernzerhof (PBE) method. In addition, the theory of “atoms in molecules” (AIM) has also been used characterize the nature of interaction. The calculated reactivity descriptors predict that the vertex atoms (Ag/Au) are the most reactive site for nucleophilic attack. The atoms lying at the center of each face are favourable for an electrophilic attack in both the cases. Geometrical parameters illustrate that the structure of the molecules change significantly before and after interactions. The signatures of ∇2ρ(r) and Hc for the anchoring bonds are respectively positive and negative, revealing that these bonds are partially electrostatic and covalent in nature. EDA calculation indicates that the largest contribution to the M−X (X = O/S) bond arise from ΔEorb and ΔEelstat contributions. Specifically, contribution from the orbital interaction is higher than the electrostatic contribution, which further confirms the covalent nature of the interaction." @default.
- W2942605313 created "2019-05-09" @default.
- W2942605313 creator A5011323178 @default.
- W2942605313 creator A5047780684 @default.
- W2942605313 creator A5055573675 @default.
- W2942605313 creator A5064261512 @default.
- W2942605313 date "2019-09-01" @default.
- W2942605313 modified "2023-09-27" @default.
- W2942605313 title "Interactions of thiol and alkoxy radical with coinage metal nanoclusters" @default.
- W2942605313 cites W14286798 @default.
- W2942605313 cites W1636195130 @default.
- W2942605313 cites W196092285 @default.
- W2942605313 cites W1966182479 @default.
- W2942605313 cites W1967261785 @default.
- W2942605313 cites W1967362702 @default.
- W2942605313 cites W1968511284 @default.
- W2942605313 cites W1969138045 @default.
- W2942605313 cites W1972313738 @default.
- W2942605313 cites W1974261801 @default.
- W2942605313 cites W1974741520 @default.
- W2942605313 cites W1976663363 @default.
- W2942605313 cites W1976981015 @default.
- W2942605313 cites W1977295445 @default.
- W2942605313 cites W1977617160 @default.
- W2942605313 cites W1978728838 @default.
- W2942605313 cites W1980458495 @default.
- W2942605313 cites W1980975829 @default.
- W2942605313 cites W1981368803 @default.
- W2942605313 cites W1983584509 @default.
- W2942605313 cites W1985941691 @default.
- W2942605313 cites W1986428711 @default.
- W2942605313 cites W1986474343 @default.
- W2942605313 cites W1987544835 @default.
- W2942605313 cites W1988081472 @default.
- W2942605313 cites W1988674688 @default.
- W2942605313 cites W1988944658 @default.
- W2942605313 cites W1990280223 @default.
- W2942605313 cites W1990296749 @default.
- W2942605313 cites W1990313337 @default.
- W2942605313 cites W1995174701 @default.
- W2942605313 cites W1995416352 @default.
- W2942605313 cites W1996895027 @default.
- W2942605313 cites W2002661845 @default.
- W2942605313 cites W2003294639 @default.
- W2942605313 cites W2005877813 @default.
- W2942605313 cites W2007177026 @default.
- W2942605313 cites W2008708918 @default.
- W2942605313 cites W2009458392 @default.
- W2942605313 cites W2010689048 @default.
- W2942605313 cites W2012155103 @default.
- W2942605313 cites W2015709186 @default.
- W2942605313 cites W2017313637 @default.
- W2942605313 cites W2017450625 @default.
- W2942605313 cites W2018066548 @default.
- W2942605313 cites W2019341269 @default.
- W2942605313 cites W2023196730 @default.
- W2942605313 cites W2023627550 @default.
- W2942605313 cites W2024424036 @default.
- W2942605313 cites W2026440318 @default.
- W2942605313 cites W2026801939 @default.
- W2942605313 cites W2026920195 @default.
- W2942605313 cites W2028781077 @default.
- W2942605313 cites W2029215484 @default.
- W2942605313 cites W2030082437 @default.
- W2942605313 cites W2032414590 @default.
- W2942605313 cites W2034933910 @default.
- W2942605313 cites W2035090250 @default.
- W2942605313 cites W2037090671 @default.
- W2942605313 cites W2037161594 @default.
- W2942605313 cites W2037481719 @default.
- W2942605313 cites W2038132190 @default.
- W2942605313 cites W2038767330 @default.
- W2942605313 cites W2038887383 @default.
- W2942605313 cites W2039998476 @default.
- W2942605313 cites W2040958578 @default.
- W2942605313 cites W2041655920 @default.
- W2942605313 cites W2041846433 @default.
- W2942605313 cites W2045085727 @default.
- W2942605313 cites W2047958013 @default.
- W2942605313 cites W2048655387 @default.
- W2942605313 cites W2051682290 @default.
- W2942605313 cites W2053952100 @default.
- W2942605313 cites W2055141092 @default.
- W2942605313 cites W2055770627 @default.
- W2942605313 cites W2055944585 @default.
- W2942605313 cites W2056192313 @default.
- W2942605313 cites W2057460345 @default.
- W2942605313 cites W2058751217 @default.
- W2942605313 cites W2059457338 @default.
- W2942605313 cites W2062284931 @default.
- W2942605313 cites W2062493979 @default.
- W2942605313 cites W2064453892 @default.
- W2942605313 cites W2068400513 @default.
- W2942605313 cites W2068608476 @default.
- W2942605313 cites W2069610895 @default.
- W2942605313 cites W2070247802 @default.
- W2942605313 cites W2071726862 @default.
- W2942605313 cites W2071923915 @default.