Matches in SemOpenAlex for { <https://semopenalex.org/work/W1985086676> ?p ?o ?g. }
- W1985086676 endingPage "112" @default.
- W1985086676 startingPage "105" @default.
- W1985086676 abstract "The two-layered ONIOM method (B3LYP/6–31G(d,p):HF/3–21G) has been used to investigate the structure and energy of Li- and Na-exchanged MOR with amines (NH3, NH2Me, NHMe2 and NMe3). It is shown that the coordination of amine nitrogen to the zeolite alkali cation dominates the overall interaction. In addition, the adsorption complexes are further stabilized by weak hydrogen bonding between the negatively charged zeolite framework oxygen atoms and the hydrogen atoms of amines. The Lewis basicity based on the calculated adsorption energies in the order of NMe3 < NH3 < NHMe2 < NH2Me is different from their relative Brønsted basicity derived from the adsorption on H-MOR. The adsorption energy of amines on Li- and Na-MOR only amounts to about 63–72 and 71–87% of the binding energy of the naked Li+ and Na+ with amines, respectively." @default.
- W1985086676 created "2016-06-24" @default.
- W1985086676 creator A5012309357 @default.
- W1985086676 creator A5019061782 @default.
- W1985086676 creator A5030101319 @default.
- W1985086676 creator A5062463553 @default.
- W1985086676 creator A5087368338 @default.
- W1985086676 date "2005-12-01" @default.
- W1985086676 modified "2023-09-30" @default.
- W1985086676 title "Amines adsorption on Li- and Na-exchanged MOR: An ONIOM2 Study" @default.
- W1985086676 cites W1580273179 @default.
- W1985086676 cites W1965378620 @default.
- W1985086676 cites W1969863143 @default.
- W1985086676 cites W1969917863 @default.
- W1985086676 cites W1972575823 @default.
- W1985086676 cites W1977372055 @default.
- W1985086676 cites W1977477656 @default.
- W1985086676 cites W1990171982 @default.
- W1985086676 cites W1993417185 @default.
- W1985086676 cites W1995607670 @default.
- W1985086676 cites W1997173539 @default.
- W1985086676 cites W2006268476 @default.
- W1985086676 cites W2011851329 @default.
- W1985086676 cites W2014115354 @default.
- W1985086676 cites W2014742039 @default.
- W1985086676 cites W2017649408 @default.
- W1985086676 cites W2019506463 @default.
- W1985086676 cites W2019906511 @default.
- W1985086676 cites W2038248751 @default.
- W1985086676 cites W2040283040 @default.
- W1985086676 cites W2041832416 @default.
- W1985086676 cites W2042394210 @default.
- W1985086676 cites W2052273795 @default.
- W1985086676 cites W2052355963 @default.
- W1985086676 cites W2065231022 @default.
- W1985086676 cites W2068771453 @default.
- W1985086676 cites W2077354741 @default.
- W1985086676 cites W2081116202 @default.
- W1985086676 cites W2081705390 @default.
- W1985086676 cites W2081823680 @default.
- W1985086676 cites W2083705950 @default.
- W1985086676 cites W2084273098 @default.
- W1985086676 cites W2086329044 @default.
- W1985086676 cites W2087415172 @default.
- W1985086676 cites W2091029019 @default.
- W1985086676 cites W2094918091 @default.
- W1985086676 cites W2101648041 @default.
- W1985086676 cites W2104994649 @default.
- W1985086676 cites W2113118392 @default.
- W1985086676 cites W4249697894 @default.
- W1985086676 doi "https://doi.org/10.1016/j.molcata.2005.07.033" @default.
- W1985086676 hasPublicationYear "2005" @default.
- W1985086676 type Work @default.
- W1985086676 sameAs 1985086676 @default.
- W1985086676 citedByCount "8" @default.
- W1985086676 countsByYear W19850866762013 @default.
- W1985086676 countsByYear W19850866762015 @default.
- W1985086676 countsByYear W19850866762016 @default.
- W1985086676 countsByYear W19850866762022 @default.
- W1985086676 crossrefType "journal-article" @default.
- W1985086676 hasAuthorship W1985086676A5012309357 @default.
- W1985086676 hasAuthorship W1985086676A5019061782 @default.
- W1985086676 hasAuthorship W1985086676A5030101319 @default.
- W1985086676 hasAuthorship W1985086676A5062463553 @default.
- W1985086676 hasAuthorship W1985086676A5087368338 @default.
- W1985086676 hasConcept C112887158 @default.
- W1985086676 hasConcept C121332964 @default.
- W1985086676 hasConcept C131779359 @default.
- W1985086676 hasConcept C147789679 @default.
- W1985086676 hasConcept C150394285 @default.
- W1985086676 hasConcept C161790260 @default.
- W1985086676 hasConcept C178790620 @default.
- W1985086676 hasConcept C179104552 @default.
- W1985086676 hasConcept C185544564 @default.
- W1985086676 hasConcept C185592680 @default.
- W1985086676 hasConcept C198091228 @default.
- W1985086676 hasConcept C22499117 @default.
- W1985086676 hasConcept C2776165824 @default.
- W1985086676 hasConcept C2778077586 @default.
- W1985086676 hasConcept C32909587 @default.
- W1985086676 hasConcept C512968161 @default.
- W1985086676 hasConcept C537208039 @default.
- W1985086676 hasConcept C540031477 @default.
- W1985086676 hasConcept C93282013 @default.
- W1985086676 hasConceptScore W1985086676C112887158 @default.
- W1985086676 hasConceptScore W1985086676C121332964 @default.
- W1985086676 hasConceptScore W1985086676C131779359 @default.
- W1985086676 hasConceptScore W1985086676C147789679 @default.
- W1985086676 hasConceptScore W1985086676C150394285 @default.
- W1985086676 hasConceptScore W1985086676C161790260 @default.
- W1985086676 hasConceptScore W1985086676C178790620 @default.
- W1985086676 hasConceptScore W1985086676C179104552 @default.
- W1985086676 hasConceptScore W1985086676C185544564 @default.
- W1985086676 hasConceptScore W1985086676C185592680 @default.
- W1985086676 hasConceptScore W1985086676C198091228 @default.
- W1985086676 hasConceptScore W1985086676C22499117 @default.
- W1985086676 hasConceptScore W1985086676C2776165824 @default.
- W1985086676 hasConceptScore W1985086676C2778077586 @default.