FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2023360739> ?p ?o ?g. }

• W2023360739 endingPage "1081" @default.
• W2023360739 startingPage "1069" @default.
• W2023360739 abstract "The potential energy surfaces corresponding to the dehydrogenation reaction of H2O, NH3, and CH4 molecules by Fe+(6D, 4F) cation have been investigated in the framework of the density functional theory in its B3LYP formulation and employing a new optimized basis set for iron. In all cases, the low-spin ion−dipole complex, which is the most stable species on the respective potential energy hypersurfaces, is initially formed. In the second step, a hydrogen shift process leads to the formation of the insertion products, which are more stable in a low-spin state. From these intermediates, three dissociation channels have been considered. All of the results have been compared with existing experimental and theoretical data. Results show that the three insertion pathways are significantly different, although spin crossings between high- and low-spin surfaces are observed in all cases. The topological analysis of the electron localization function has been used to characterize the nature of the bonds for all of the minima and transition states along the paths." @default.
• W2023360739 created "2016-06-24" @default.
• W2023360739 creator A5007975224 @default.
• W2023360739 creator A5026717062 @default.
• W2023360739 creator A5030230442 @default.
• W2023360739 creator A5031978464 @default.
• W2023360739 creator A5059898730 @default.
• W2023360739 creator A5078105444 @default.
• W2023360739 creator A5091619880 @default.
• W2023360739 date "2004-01-17" @default.
• W2023360739 modified "2023-10-11" @default.
• W2023360739 title "Theoretical Study of Two-State Reactivity of Transition Metal Cations: The “Difficult” Case of Iron Ion Interacting with Water, Ammonia, and Methane" @default.
• W2023360739 cites W169536194 @default.
• W2023360739 cites W1967657047 @default.
• W2023360739 cites W1967698584 @default.
• W2023360739 cites W1969808751 @default.
• W2023360739 cites W1977878281 @default.
• W2023360739 cites W1979304484 @default.
• W2023360739 cites W1979439506 @default.
• W2023360739 cites W1982881684 @default.
• W2023360739 cites W1984990773 @default.
• W2023360739 cites W1985283837 @default.
• W2023360739 cites W1997612640 @default.
• W2023360739 cites W1999169267 @default.
• W2023360739 cites W2004873756 @default.
• W2023360739 cites W2007828203 @default.
• W2023360739 cites W2008313180 @default.
• W2023360739 cites W2011243418 @default.
• W2023360739 cites W2011664369 @default.
• W2023360739 cites W2011974246 @default.
• W2023360739 cites W2013380717 @default.
• W2023360739 cites W2013858485 @default.
• W2023360739 cites W2014576173 @default.
• W2023360739 cites W2015388220 @default.
• W2023360739 cites W2016585825 @default.
• W2023360739 cites W2017488020 @default.
• W2023360739 cites W2022842055 @default.
• W2023360739 cites W2023271753 @default.
• W2023360739 cites W2026499868 @default.
• W2023360739 cites W2027967973 @default.
• W2023360739 cites W2032728236 @default.
• W2023360739 cites W2035736851 @default.
• W2023360739 cites W2038583777 @default.
• W2023360739 cites W2038767330 @default.
• W2023360739 cites W2039035988 @default.
• W2023360739 cites W2041422637 @default.
• W2023360739 cites W2042347680 @default.
• W2023360739 cites W2042925035 @default.
• W2023360739 cites W2050321435 @default.
• W2023360739 cites W2051434028 @default.
• W2023360739 cites W2052512097 @default.
• W2023360739 cites W2059564898 @default.
• W2023360739 cites W2063261166 @default.
• W2023360739 cites W2064244958 @default.
• W2023360739 cites W2065756665 @default.
• W2023360739 cites W2067790862 @default.
• W2023360739 cites W2070182646 @default.
• W2023360739 cites W2071423418 @default.
• W2023360739 cites W2072157277 @default.
• W2023360739 cites W2072970745 @default.
• W2023360739 cites W2078730098 @default.
• W2023360739 cites W2083137554 @default.
• W2023360739 cites W2085434575 @default.
• W2023360739 cites W2085544874 @default.
• W2023360739 cites W2089759714 @default.
• W2023360739 cites W2091629631 @default.
• W2023360739 cites W2092532828 @default.
• W2023360739 cites W2093914988 @default.
• W2023360739 cites W2099572267 @default.
• W2023360739 cites W2123265733 @default.
• W2023360739 cites W2142142624 @default.
• W2023360739 cites W2143981217 @default.
• W2023360739 cites W2148941593 @default.
• W2023360739 cites W2154217251 @default.
• W2023360739 cites W2158890208 @default.
• W2023360739 cites W2158939670 @default.
• W2023360739 cites W2167812127 @default.
• W2023360739 cites W2278882005 @default.
• W2023360739 cites W2296804062 @default.
• W2023360739 cites W2314088924 @default.
• W2023360739 cites W2322961427 @default.
• W2023360739 cites W2330556416 @default.
• W2023360739 cites W245598040 @default.
• W2023360739 cites W2807661661 @default.
• W2023360739 cites W2950960086 @default.
• W2023360739 cites W2951036270 @default.
• W2023360739 cites W2953089120 @default.
• W2023360739 cites W3005161416 @default.
• W2023360739 cites W302814805 @default.
• W2023360739 cites W332135355 @default.
• W2023360739 cites W4237378003 @default.
• W2023360739 cites W4242946189 @default.
• W2023360739 cites W4302165309 @default.
• W2023360739 cites W65897151 @default.
• W2023360739 cites W87500221 @default.
• W2023360739 doi "https://doi.org/10.1021/jp036558l" @default.
• W2023360739 hasPublicationYear "2004" @default.
• W2023360739 type Work @default.

• next