FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2000349626> ?p ?o ?g. }

• W2000349626 endingPage "2474" @default.
• W2000349626 startingPage "2466" @default.
• W2000349626 abstract "The chemical vapor deposition (CVD) of titanium nitride can be carried out with TiCl4 or Ti(NR2)4 and NH3. The present study uses molecular orbital methods to examine complexes of NH3 with TiCl4 and Ti(NH2)4 and the subsequent reaction paths for ligand exchange and elimination reactions which may occur in the gas phase. Geometry optimizations were carried out at the B3LYP/6-311G(d) level of density functional theory, and energies were calculated using a variety of levels of theory, up to G2 for systems with five or fewer heavy atoms. The TiCl4·NH3, TiCl4·(NH3)2, and Ti(NH2)4·NH3 complexes are bound by 14.9, 30.9, and 7.9 kcal/mol, respectively. The barrier for TiCl4 + NH3 → TiCl3NH2 + HCl is 18.4 kcal/mol and is lowered by 23.1 kcal/mol with the introduction of a second NH3. The computed barrier height of 8.4 kcal/mol for the Ti(NH2)4 + NH3 ligand exchange reaction is in very good agreement with the experimental activation energy of 8 kcal/mol for Ti(NMe2)4 + NH3 ligand exchange. The barrier for formation of Ti(NH2)2NH by elimination from Ti(NH2)4 is 33.5 kcal/mol and is reduced by 10 kcal/mol when assisted by an additional NH3. However, examination of the free energies at CVD conditions indicates that the reactions without catalysis by an extra NH3 are favored. Further elimination of NH3 from Ti(NH2)2NH can yield a diimido product, Ti(NH)2, or a nitrido product, Ti(NH2)N, but the barriers and heats of reaction are sufficiently high to make these reactions unlikely in the gas phase during the CVD process." @default.
• W2000349626 created "2016-06-24" @default.
• W2000349626 creator A5026632661 @default.
• W2000349626 creator A5072645125 @default.
• W2000349626 date "2000-07-21" @default.
• W2000349626 modified "2023-09-29" @default.
• W2000349626 title "Molecular Orbital Studies of Titanium Nitride Chemical Vapor Deposition: Gas Phase Complex Formation, Ligand Exchange, and Elimination Reactions" @default.
• W2000349626 cites W1508180688 @default.
• W2000349626 cites W1963988967 @default.
• W2000349626 cites W1971275758 @default.
• W2000349626 cites W1972980261 @default.
• W2000349626 cites W1973345440 @default.
• W2000349626 cites W1975085166 @default.
• W2000349626 cites W1975708211 @default.
• W2000349626 cites W1981902433 @default.
• W2000349626 cites W1988694057 @default.
• W2000349626 cites W1989705149 @default.
• W2000349626 cites W1991726093 @default.
• W2000349626 cites W1998676142 @default.
• W2000349626 cites W2005098131 @default.
• W2000349626 cites W2011991688 @default.
• W2000349626 cites W2012982996 @default.
• W2000349626 cites W2015516088 @default.
• W2000349626 cites W2018261292 @default.
• W2000349626 cites W2031856796 @default.
• W2000349626 cites W2041893866 @default.
• W2000349626 cites W2042135160 @default.
• W2000349626 cites W2044940178 @default.
• W2000349626 cites W2045963605 @default.
• W2000349626 cites W2066327017 @default.
• W2000349626 cites W2075381847 @default.
• W2000349626 cites W2076168474 @default.
• W2000349626 cites W2077057053 @default.
• W2000349626 cites W2078379504 @default.
• W2000349626 cites W2082878126 @default.
• W2000349626 cites W2083254278 @default.
• W2000349626 cites W2086957099 @default.
• W2000349626 cites W2087607142 @default.
• W2000349626 cites W2142253877 @default.
• W2000349626 cites W2156056979 @default.
• W2000349626 cites W2951013911 @default.
• W2000349626 cites W2952742744 @default.
• W2000349626 cites W4235057854 @default.
• W2000349626 cites W4237374233 @default.
• W2000349626 doi "https://doi.org/10.1021/cm000107l" @default.
• W2000349626 hasPublicationYear "2000" @default.
• W2000349626 type Work @default.
• W2000349626 sameAs 2000349626 @default.
• W2000349626 citedByCount "23" @default.
• W2000349626 countsByYear W20003496262012 @default.
• W2000349626 countsByYear W20003496262014 @default.
• W2000349626 countsByYear W20003496262015 @default.
• W2000349626 countsByYear W20003496262017 @default.
• W2000349626 countsByYear W20003496262018 @default.
• W2000349626 countsByYear W20003496262019 @default.
• W2000349626 crossrefType "journal-article" @default.
• W2000349626 hasAuthorship W2000349626A5026632661 @default.
• W2000349626 hasAuthorship W2000349626A5072645125 @default.
• W2000349626 hasConcept C116569031 @default.
• W2000349626 hasConcept C134121241 @default.
• W2000349626 hasConcept C147597530 @default.
• W2000349626 hasConcept C147789679 @default.
• W2000349626 hasConcept C151730666 @default.
• W2000349626 hasConcept C152365726 @default.
• W2000349626 hasConcept C161790260 @default.
• W2000349626 hasConcept C170493617 @default.
• W2000349626 hasConcept C178790620 @default.
• W2000349626 hasConcept C179104552 @default.
• W2000349626 hasConcept C185592680 @default.
• W2000349626 hasConcept C191897082 @default.
• W2000349626 hasConcept C192562407 @default.
• W2000349626 hasConcept C194760766 @default.
• W2000349626 hasConcept C2779227376 @default.
• W2000349626 hasConcept C2816523 @default.
• W2000349626 hasConcept C506065880 @default.
• W2000349626 hasConcept C55493867 @default.
• W2000349626 hasConcept C57410435 @default.
• W2000349626 hasConcept C64297162 @default.
• W2000349626 hasConcept C8010536 @default.
• W2000349626 hasConcept C86803240 @default.
• W2000349626 hasConcept C95121573 @default.
• W2000349626 hasConceptScore W2000349626C116569031 @default.
• W2000349626 hasConceptScore W2000349626C134121241 @default.
• W2000349626 hasConceptScore W2000349626C147597530 @default.
• W2000349626 hasConceptScore W2000349626C147789679 @default.
• W2000349626 hasConceptScore W2000349626C151730666 @default.
• W2000349626 hasConceptScore W2000349626C152365726 @default.
• W2000349626 hasConceptScore W2000349626C161790260 @default.
• W2000349626 hasConceptScore W2000349626C170493617 @default.
• W2000349626 hasConceptScore W2000349626C178790620 @default.
• W2000349626 hasConceptScore W2000349626C179104552 @default.
• W2000349626 hasConceptScore W2000349626C185592680 @default.
• W2000349626 hasConceptScore W2000349626C191897082 @default.
• W2000349626 hasConceptScore W2000349626C192562407 @default.
• W2000349626 hasConceptScore W2000349626C194760766 @default.
• W2000349626 hasConceptScore W2000349626C2779227376 @default.
• W2000349626 hasConceptScore W2000349626C2816523 @default.
• W2000349626 hasConceptScore W2000349626C506065880 @default.

• next