FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2076176891> ?p ?o ?g. }

• W2076176891 endingPage "20" @default.
• W2076176891 startingPage "13" @default.
• W2076176891 abstract "Abstract Density functional theory (DFT) calculations were carried out on a variety of rhodium complexes with a variety of pincer derived PE(CH 2 CH 2 X)P ligands (E = B, C, N; X = O, NH, CH 2 , PH, SiH 2 ) to answer the question if computationally a catalyst for the as yet unresolved hydroamination of ethylene with ammonia can be designed. The influence of the different side arm donor groups X was studied with the central pincer backbone element E being carbon. Additionally to rhodium as the metal center cobalt and iridium were studied. Furthermore, the influence of solvation for four solvents (toluene, dichloromethane, tetrahydrofuran, acetonitrile) was investigated on an optimized system. While the majority of the study focuses on neutral catalysts the influence of the complex charge was also studied briefly. Anionic complexes generated by exchanging the backbone carbon E from C to B were studied as well as cationic complexes which were generated by replacing C with N. The variation of the calculated energy spans is large with many systems yielding spans of ca. 40 kcal/mol or above. The lowest energy span (Δ G  = 28.7 kcal/mol) was identified for a neutral rhodium catalyst with E = C and X = NH in dichloromethane or tetrahydrofuran solution yielding a predicted TOF of 90 h −1 at 130 °C. Outer sphere mechanisms were studied briefly and cannot compete energetically with inner sphere mechanisms." @default.
• W2076176891 created "2016-06-24" @default.
• W2076176891 creator A5033523008 @default.
• W2076176891 creator A5036923788 @default.
• W2076176891 creator A5087225240 @default.
• W2076176891 date "2013-12-01" @default.
• W2076176891 modified "2023-09-26" @default.
• W2076176891 title "Rhodium catalyzed hydroamination of C2H4 with NH3 with pincer derived PE(CH2CH2X)P ligands – Fighting the energy span" @default.
• W2076176891 cites W1641295153 @default.
• W2076176891 cites W1978608443 @default.
• W2076176891 cites W1978849007 @default.
• W2076176891 cites W1984375574 @default.
• W2076176891 cites W1988091937 @default.
• W2076176891 cites W1997151511 @default.
• W2076176891 cites W1997551594 @default.
• W2076176891 cites W2003559428 @default.
• W2076176891 cites W2010847418 @default.
• W2076176891 cites W2015470489 @default.
• W2076176891 cites W2015723183 @default.
• W2076176891 cites W2016800344 @default.
• W2076176891 cites W2018097469 @default.
• W2076176891 cites W2023166403 @default.
• W2076176891 cites W2038696941 @default.
• W2076176891 cites W2040898611 @default.
• W2076176891 cites W2044591029 @default.
• W2076176891 cites W2047402077 @default.
• W2076176891 cites W2048751949 @default.
• W2076176891 cites W2049249446 @default.
• W2076176891 cites W2051245001 @default.
• W2076176891 cites W2052810542 @default.
• W2076176891 cites W2057253136 @default.
• W2076176891 cites W2058210956 @default.
• W2076176891 cites W2063484233 @default.
• W2076176891 cites W2068415812 @default.
• W2076176891 cites W2069292048 @default.
• W2076176891 cites W2078146328 @default.
• W2076176891 cites W2078571670 @default.
• W2076176891 cites W2079592908 @default.
• W2076176891 cites W2085336624 @default.
• W2076176891 cites W2088926015 @default.
• W2076176891 cites W2093564759 @default.
• W2076176891 cites W2097743599 @default.
• W2076176891 cites W2097987895 @default.
• W2076176891 cites W2102807619 @default.
• W2076176891 cites W2104749956 @default.
• W2076176891 cites W2125918767 @default.
• W2076176891 cites W2133193936 @default.
• W2076176891 cites W2139041740 @default.
• W2076176891 cites W2140886907 @default.
• W2076176891 cites W2150195378 @default.
• W2076176891 cites W2150409806 @default.
• W2076176891 cites W2150697053 @default.
• W2076176891 cites W2164076542 @default.
• W2076176891 cites W2324893634 @default.
• W2076176891 cites W2327124060 @default.
• W2076176891 cites W2335422267 @default.
• W2076176891 cites W2950009384 @default.
• W2076176891 cites W2951503684 @default.
• W2076176891 cites W4244658883 @default.
• W2076176891 cites W4255088456 @default.
• W2076176891 doi "https://doi.org/10.1016/j.jorganchem.2013.03.004" @default.
• W2076176891 hasPublicationYear "2013" @default.
• W2076176891 type Work @default.
• W2076176891 sameAs 2076176891 @default.
• W2076176891 citedByCount "10" @default.
• W2076176891 countsByYear W20761768912015 @default.
• W2076176891 countsByYear W20761768912016 @default.
• W2076176891 countsByYear W20761768912019 @default.
• W2076176891 countsByYear W20761768912020 @default.
• W2076176891 countsByYear W20761768912021 @default.
• W2076176891 countsByYear W20761768912022 @default.
• W2076176891 countsByYear W20761768912023 @default.
• W2076176891 crossrefType "journal-article" @default.
• W2076176891 hasAuthorship W2076176891A5033523008 @default.
• W2076176891 hasAuthorship W2076176891A5036923788 @default.
• W2076176891 hasAuthorship W2076176891A5087225240 @default.
• W2076176891 hasConcept C127413603 @default.
• W2076176891 hasConcept C147176958 @default.
• W2076176891 hasConcept C161790260 @default.
• W2076176891 hasConcept C178790620 @default.
• W2076176891 hasConcept C185592680 @default.
• W2076176891 hasConcept C2778753569 @default.
• W2076176891 hasConcept C521398313 @default.
• W2076176891 hasConcept C7596914 @default.
• W2076176891 hasConcept C91819851 @default.
• W2076176891 hasConceptScore W2076176891C127413603 @default.
• W2076176891 hasConceptScore W2076176891C147176958 @default.
• W2076176891 hasConceptScore W2076176891C161790260 @default.
• W2076176891 hasConceptScore W2076176891C178790620 @default.
• W2076176891 hasConceptScore W2076176891C185592680 @default.
• W2076176891 hasConceptScore W2076176891C2778753569 @default.
• W2076176891 hasConceptScore W2076176891C521398313 @default.
• W2076176891 hasConceptScore W2076176891C7596914 @default.
• W2076176891 hasConceptScore W2076176891C91819851 @default.
• W2076176891 hasFunder F4320320879 @default.
• W2076176891 hasLocation W20761768911 @default.
• W2076176891 hasOpenAccess W2076176891 @default.
• W2076176891 hasPrimaryLocation W20761768911 @default.

• next