FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2004136906> ?p ?o ?g. }

• W2004136906 endingPage "1101" @default.
• W2004136906 startingPage "1098" @default.
• W2004136906 abstract "(12/11)CASSCF and (12/11)CASPT2 ab initio electronic structure calculations with both the cc-pVDZ and cc-pVTZ basis sets find that there is a barrier to the very exothermic hydrogen shift that converts singlet methylnitrene, CH3N, to methyleneimine, H2CNH. These two energy minima are connected by a transition structure of Cs symmetry, which is computed to lie 3.8 kcal/mol above the reactant at the (12/11)CASPT2/cc-pVTZ//(12/11)CASSCF/cc-pVTZ level of theory. The (12/11)CASSCF/cc-pVTZ value for the lowest frequency vibration in the transition structure is 854 cm-1, and CASPT2 calculations concur that this a‘ ‘ vibration does indeed have a positive force constant. Thus, there is no evidence that this geometry is actually a mountain top, rather than a transition structure, on the global potential energy surface or that a C1 pathway of lower energy connects the reactant to the product. Therefore, our computational results indicate that the bands seen for singlet methylnitrene in the negative ion photoelectron spectrum of CH3N- are due to singlet methylnitrene being an energy minimum, rather than a transition state. Our results also lead us to predict that, at least in principle, singlet methylnitrene should be an observable intermediate in the formation of methyleneimine." @default.
• W2004136906 created "2016-06-24" @default.
• W2004136906 creator A5007886088 @default.
• W2004136906 creator A5013807038 @default.
• W2004136906 creator A5073829900 @default.
• W2004136906 creator A5080422594 @default.
• W2004136906 date "2000-01-28" @default.
• W2004136906 modified "2023-09-27" @default.
• W2004136906 title "CASSCF and CASPT2 Ab Initio Electronic Structure Calculations Find Singlet Methylnitrene Is an Energy Minimum" @default.
• W2004136906 cites W1629102815 @default.
• W2004136906 cites W1964174934 @default.
• W2004136906 cites W1971861673 @default.
• W2004136906 cites W1975002236 @default.
• W2004136906 cites W1977629594 @default.
• W2004136906 cites W1993077801 @default.
• W2004136906 cites W2002723978 @default.
• W2004136906 cites W2003318938 @default.
• W2004136906 cites W2004185333 @default.
• W2004136906 cites W2005949396 @default.
• W2004136906 cites W2008082462 @default.
• W2004136906 cites W2012340297 @default.
• W2004136906 cites W2012778107 @default.
• W2004136906 cites W2012939291 @default.
• W2004136906 cites W2034815131 @default.
• W2004136906 cites W2035185191 @default.
• W2004136906 cites W2035337015 @default.
• W2004136906 cites W2040118707 @default.
• W2004136906 cites W2057024464 @default.
• W2004136906 cites W2060211889 @default.
• W2004136906 cites W2069006374 @default.
• W2004136906 cites W2083279803 @default.
• W2004136906 cites W2092350697 @default.
• W2004136906 cites W2092633225 @default.
• W2004136906 cites W2146406469 @default.
• W2004136906 cites W2149152295 @default.
• W2004136906 cites W2150129179 @default.
• W2004136906 cites W2168830280 @default.
• W2004136906 cites W2949507614 @default.
• W2004136906 cites W2950620101 @default.
• W2004136906 cites W2952340095 @default.
• W2004136906 cites W2952624414 @default.
• W2004136906 cites W4231215161 @default.
• W2004136906 cites W4240035468 @default.
• W2004136906 doi "https://doi.org/10.1021/ja9907257" @default.
• W2004136906 hasPublicationYear "2000" @default.
• W2004136906 type Work @default.
• W2004136906 sameAs 2004136906 @default.
• W2004136906 citedByCount "47" @default.
• W2004136906 countsByYear W20041369062012 @default.
• W2004136906 countsByYear W20041369062013 @default.
• W2004136906 countsByYear W20041369062014 @default.
• W2004136906 countsByYear W20041369062015 @default.
• W2004136906 countsByYear W20041369062016 @default.
• W2004136906 countsByYear W20041369062017 @default.
• W2004136906 countsByYear W20041369062018 @default.
• W2004136906 countsByYear W20041369062019 @default.
• W2004136906 countsByYear W20041369062021 @default.
• W2004136906 crossrefType "journal-article" @default.
• W2004136906 hasAuthorship W2004136906A5007886088 @default.
• W2004136906 hasAuthorship W2004136906A5013807038 @default.
• W2004136906 hasAuthorship W2004136906A5073829900 @default.
• W2004136906 hasAuthorship W2004136906A5080422594 @default.
• W2004136906 hasConcept C121332964 @default.
• W2004136906 hasConcept C125277925 @default.
• W2004136906 hasConcept C134306372 @default.
• W2004136906 hasConcept C147597530 @default.
• W2004136906 hasConcept C161790260 @default.
• W2004136906 hasConcept C178790620 @default.
• W2004136906 hasConcept C181500209 @default.
• W2004136906 hasConcept C183971685 @default.
• W2004136906 hasConcept C184779094 @default.
• W2004136906 hasConcept C185592680 @default.
• W2004136906 hasConcept C186633575 @default.
• W2004136906 hasConcept C2781442258 @default.
• W2004136906 hasConcept C32909587 @default.
• W2004136906 hasConcept C33062035 @default.
• W2004136906 hasConcept C33923547 @default.
• W2004136906 hasConcept C41999313 @default.
• W2004136906 hasConcept C45119746 @default.
• W2004136906 hasConcept C55493867 @default.
• W2004136906 hasConcept C84551667 @default.
• W2004136906 hasConcept C89031862 @default.
• W2004136906 hasConceptScore W2004136906C121332964 @default.
• W2004136906 hasConceptScore W2004136906C125277925 @default.
• W2004136906 hasConceptScore W2004136906C134306372 @default.
• W2004136906 hasConceptScore W2004136906C147597530 @default.
• W2004136906 hasConceptScore W2004136906C161790260 @default.
• W2004136906 hasConceptScore W2004136906C178790620 @default.
• W2004136906 hasConceptScore W2004136906C181500209 @default.
• W2004136906 hasConceptScore W2004136906C183971685 @default.
• W2004136906 hasConceptScore W2004136906C184779094 @default.
• W2004136906 hasConceptScore W2004136906C185592680 @default.
• W2004136906 hasConceptScore W2004136906C186633575 @default.
• W2004136906 hasConceptScore W2004136906C2781442258 @default.
• W2004136906 hasConceptScore W2004136906C32909587 @default.
• W2004136906 hasConceptScore W2004136906C33062035 @default.
• W2004136906 hasConceptScore W2004136906C33923547 @default.
• W2004136906 hasConceptScore W2004136906C41999313 @default.

• next