FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1785934880> ?p ?o ?g. }

• W1785934880 endingPage "14372" @default.
• W1785934880 startingPage "14364" @default.
• W1785934880 abstract "A model of confinement of the covalent bond by a finite potential beyond the Born–Oppenheimer approximation is presented. A two-electron molecule is located at the center of a penetrable spherical cavity. The Schrödinger equation has been solved by using the diffusion Monte Carlo method. Total energies, internuclear distances, and vibrational frequencies of the confined molecular system have been obtained. Even for confining potentials of a few electronvolts, a noticeable increase in the bond energy and the nuclear vibrational frequency is observed, and the internuclear distance is lowered. The gap between the zero point energy of different molecular isotopes increases with confinement. The confinement of the electron pair might play a role in chemical reactivity, providing an alternative explanation for the tunnel effect, when large values of primary kinetic isotopic effect are observed. The Swain–Schaad relation is still verified when confinement changes the zero point energy. A semiquantitative illustration is proposed using the data relative to an hydrogen transfer involving a C–H cleavage catalyzed by the bovine serum amine oxidase. Changes on the confining conditions, corresponding to a confinement/deconfinement process, result in a significant decrease in the activation energy of the chemical transformation. It is proposed that confinement/deconfinement of the electron-pair bonding by external electrostatic forces inside the active pocket of an enzyme could be one of the basic mechanisms of the enzyme catalysis." @default.
• W1785934880 created "2016-06-24" @default.
• W1785934880 creator A5030289640 @default.
• W1785934880 creator A5040575773 @default.
• W1785934880 creator A5056694548 @default.
• W1785934880 date "2015-10-29" @default.
• W1785934880 modified "2023-10-17" @default.
• W1785934880 title "Isotopic Effects on Covalent Bond Confined in a Penetrable Sphere" @default.
• W1785934880 cites W1577550849 @default.
• W1785934880 cites W165914053 @default.
• W1785934880 cites W1965411964 @default.
• W1785934880 cites W1970905224 @default.
• W1785934880 cites W1971741960 @default.
• W1785934880 cites W1974147495 @default.
• W1785934880 cites W1975053721 @default.
• W1785934880 cites W1981205233 @default.
• W1785934880 cites W1983646496 @default.
• W1785934880 cites W1989336284 @default.
• W1785934880 cites W1989644825 @default.
• W1785934880 cites W1997672597 @default.
• W1785934880 cites W2010634888 @default.
• W1785934880 cites W2017910996 @default.
• W1785934880 cites W2031109994 @default.
• W1785934880 cites W2031837390 @default.
• W1785934880 cites W2032417143 @default.
• W1785934880 cites W2063104454 @default.
• W1785934880 cites W2064532199 @default.
• W1785934880 cites W2068502964 @default.
• W1785934880 cites W2081997945 @default.
• W1785934880 cites W2083053562 @default.
• W1785934880 cites W2084119857 @default.
• W1785934880 cites W2163666009 @default.
• W1785934880 cites W2321078915 @default.
• W1785934880 cites W2333032209 @default.
• W1785934880 cites W2497383677 @default.
• W1785934880 cites W2913114093 @default.
• W1785934880 cites W4296025716 @default.
• W1785934880 cites W788427216 @default.
• W1785934880 doi "https://doi.org/10.1021/acs.jpcb.5b06758" @default.
• W1785934880 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26484576" @default.
• W1785934880 hasPublicationYear "2015" @default.
• W1785934880 type Work @default.
• W1785934880 sameAs 1785934880 @default.
• W1785934880 citedByCount "14" @default.
• W1785934880 countsByYear W17859348802016 @default.
• W1785934880 countsByYear W17859348802017 @default.
• W1785934880 countsByYear W17859348802019 @default.
• W1785934880 countsByYear W17859348802020 @default.
• W1785934880 countsByYear W17859348802021 @default.
• W1785934880 countsByYear W17859348802022 @default.
• W1785934880 crossrefType "journal-article" @default.
• W1785934880 hasAuthorship W1785934880A5030289640 @default.
• W1785934880 hasAuthorship W1785934880A5040575773 @default.
• W1785934880 hasAuthorship W1785934880A5056694548 @default.
• W1785934880 hasConcept C121332964 @default.
• W1785934880 hasConcept C123669783 @default.
• W1785934880 hasConcept C135889238 @default.
• W1785934880 hasConcept C147120987 @default.
• W1785934880 hasConcept C147789679 @default.
• W1785934880 hasConcept C155860418 @default.
• W1785934880 hasConcept C159467904 @default.
• W1785934880 hasConcept C180577832 @default.
• W1785934880 hasConcept C184779094 @default.
• W1785934880 hasConcept C185592680 @default.
• W1785934880 hasConcept C2781249807 @default.
• W1785934880 hasConcept C32909587 @default.
• W1785934880 hasConcept C41999313 @default.
• W1785934880 hasConcept C58364064 @default.
• W1785934880 hasConcept C62520636 @default.
• W1785934880 hasConcept C69928629 @default.
• W1785934880 hasConcept C7602139 @default.
• W1785934880 hasConcept C84551667 @default.
• W1785934880 hasConceptScore W1785934880C121332964 @default.
• W1785934880 hasConceptScore W1785934880C123669783 @default.
• W1785934880 hasConceptScore W1785934880C135889238 @default.
• W1785934880 hasConceptScore W1785934880C147120987 @default.
• W1785934880 hasConceptScore W1785934880C147789679 @default.
• W1785934880 hasConceptScore W1785934880C155860418 @default.
• W1785934880 hasConceptScore W1785934880C159467904 @default.
• W1785934880 hasConceptScore W1785934880C180577832 @default.
• W1785934880 hasConceptScore W1785934880C184779094 @default.
• W1785934880 hasConceptScore W1785934880C185592680 @default.
• W1785934880 hasConceptScore W1785934880C2781249807 @default.
• W1785934880 hasConceptScore W1785934880C32909587 @default.
• W1785934880 hasConceptScore W1785934880C41999313 @default.
• W1785934880 hasConceptScore W1785934880C58364064 @default.
• W1785934880 hasConceptScore W1785934880C62520636 @default.
• W1785934880 hasConceptScore W1785934880C69928629 @default.
• W1785934880 hasConceptScore W1785934880C7602139 @default.
• W1785934880 hasConceptScore W1785934880C84551667 @default.
• W1785934880 hasFunder F4320326754 @default.
• W1785934880 hasFunder F4320335160 @default.
• W1785934880 hasIssue "45" @default.
• W1785934880 hasLocation W17859348801 @default.
• W1785934880 hasLocation W17859348802 @default.
• W1785934880 hasOpenAccess W1785934880 @default.
• W1785934880 hasPrimaryLocation W17859348801 @default.
• W1785934880 hasRelatedWork W1548038933 @default.

• next