Matches in SemOpenAlex for { <https://semopenalex.org/work/W1973167905> ?p ?o ?g. }
- W1973167905 endingPage "393" @default.
- W1973167905 startingPage "387" @default.
- W1973167905 abstract "The BEBO (bond energy-bond order) model is further examined with results of ab initio calculations on a series of metathetic reactions involving hydrogen transfer. Energies are calculated at the 6–31G∗∗/PMP2=full/6–31G∗∗ level while the bond-orders are estimated using the 6–31G∗∗ basis set with the geometry optimisation at the single configuration unrestricted Hartree-Fock frame. Our analysis reveals that for all thermoneutral reactions where the making and breaking bonds are collinear in the transition state, the reduced distensions in the transition state structures are same and independent of the bond-order exponent in the BEBO model. For others such displacements increase with the square of the energy changes during reactions. The Bronsted coefficient is examined and is found to be neither strictly parallel to the position of the barrier in the reaction path nor a measure of the ‘transition state’ structure of the system." @default.
- W1973167905 created "2016-06-24" @default.
- W1973167905 creator A5011147332 @default.
- W1973167905 creator A5048163845 @default.
- W1973167905 date "1995-11-01" @default.
- W1973167905 modified "2023-10-18" @default.
- W1973167905 title "Further examination of the BEBO model with the results of ab initio calculations of a reaction series" @default.
- W1973167905 cites W1653050201 @default.
- W1973167905 cites W1966008417 @default.
- W1973167905 cites W1968532525 @default.
- W1973167905 cites W1968973572 @default.
- W1973167905 cites W1974234574 @default.
- W1973167905 cites W1974867249 @default.
- W1973167905 cites W1977914284 @default.
- W1973167905 cites W1978607450 @default.
- W1973167905 cites W1980990288 @default.
- W1973167905 cites W1989020966 @default.
- W1973167905 cites W1992485951 @default.
- W1973167905 cites W1996261065 @default.
- W1973167905 cites W1998931710 @default.
- W1973167905 cites W2000872531 @default.
- W1973167905 cites W2007151511 @default.
- W1973167905 cites W2007279066 @default.
- W1973167905 cites W2007899471 @default.
- W1973167905 cites W2009955424 @default.
- W1973167905 cites W2014543896 @default.
- W1973167905 cites W2017786850 @default.
- W1973167905 cites W2035288179 @default.
- W1973167905 cites W2042342606 @default.
- W1973167905 cites W2046830351 @default.
- W1973167905 cites W2058319754 @default.
- W1973167905 cites W2060945353 @default.
- W1973167905 cites W2061547881 @default.
- W1973167905 cites W2062402046 @default.
- W1973167905 cites W2064262385 @default.
- W1973167905 cites W2065839048 @default.
- W1973167905 cites W2068128923 @default.
- W1973167905 cites W2069020520 @default.
- W1973167905 cites W2073306261 @default.
- W1973167905 cites W2075673850 @default.
- W1973167905 cites W2078946683 @default.
- W1973167905 cites W2085517852 @default.
- W1973167905 cites W2111084366 @default.
- W1973167905 cites W2127329681 @default.
- W1973167905 cites W2134364977 @default.
- W1973167905 cites W2158913046 @default.
- W1973167905 cites W2327464982 @default.
- W1973167905 cites W2328340213 @default.
- W1973167905 cites W2952596482 @default.
- W1973167905 cites W3004723295 @default.
- W1973167905 cites W3004895597 @default.
- W1973167905 cites W647229493 @default.
- W1973167905 cites W964089140 @default.
- W1973167905 cites W2533369798 @default.
- W1973167905 doi "https://doi.org/10.1016/0301-0104(95)00281-2" @default.
- W1973167905 hasPublicationYear "1995" @default.
- W1973167905 type Work @default.
- W1973167905 sameAs 1973167905 @default.
- W1973167905 citedByCount "4" @default.
- W1973167905 countsByYear W19731679052016 @default.
- W1973167905 crossrefType "journal-article" @default.
- W1973167905 hasAuthorship W1973167905A5011147332 @default.
- W1973167905 hasAuthorship W1973167905A5048163845 @default.
- W1973167905 hasConcept C121332964 @default.
- W1973167905 hasConcept C122032599 @default.
- W1973167905 hasConcept C124600460 @default.
- W1973167905 hasConcept C143724316 @default.
- W1973167905 hasConcept C147597530 @default.
- W1973167905 hasConcept C151730666 @default.
- W1973167905 hasConcept C155860418 @default.
- W1973167905 hasConcept C161790260 @default.
- W1973167905 hasConcept C178790620 @default.
- W1973167905 hasConcept C183971685 @default.
- W1973167905 hasConcept C185592680 @default.
- W1973167905 hasConcept C2781442258 @default.
- W1973167905 hasConcept C32909587 @default.
- W1973167905 hasConcept C55493867 @default.
- W1973167905 hasConcept C86803240 @default.
- W1973167905 hasConcept C89031862 @default.
- W1973167905 hasConcept C97355855 @default.
- W1973167905 hasConceptScore W1973167905C121332964 @default.
- W1973167905 hasConceptScore W1973167905C122032599 @default.
- W1973167905 hasConceptScore W1973167905C124600460 @default.
- W1973167905 hasConceptScore W1973167905C143724316 @default.
- W1973167905 hasConceptScore W1973167905C147597530 @default.
- W1973167905 hasConceptScore W1973167905C151730666 @default.
- W1973167905 hasConceptScore W1973167905C155860418 @default.
- W1973167905 hasConceptScore W1973167905C161790260 @default.
- W1973167905 hasConceptScore W1973167905C178790620 @default.
- W1973167905 hasConceptScore W1973167905C183971685 @default.
- W1973167905 hasConceptScore W1973167905C185592680 @default.
- W1973167905 hasConceptScore W1973167905C2781442258 @default.
- W1973167905 hasConceptScore W1973167905C32909587 @default.
- W1973167905 hasConceptScore W1973167905C55493867 @default.
- W1973167905 hasConceptScore W1973167905C86803240 @default.
- W1973167905 hasConceptScore W1973167905C89031862 @default.
- W1973167905 hasConceptScore W1973167905C97355855 @default.
- W1973167905 hasIssue "3" @default.