Matches in SemOpenAlex for { <https://semopenalex.org/work/W2034695916> ?p ?o ?g. }
Showing items 1 to 67 of
67
with 100 items per page.
- W2034695916 endingPage "1579" @default.
- W2034695916 startingPage "1575" @default.
- W2034695916 abstract "The density-functional theory (DFT)-based computational chemistry software package DMol was used to provide insight into the reductive potentials of a series of halomethanes. It is known that certain members of this series are readily reduced in vivo via catalysis by cytochrome P450. DMol was used to calculate the electron affinities of these molecules to be used as measures of their reduction potentials. Our results are consistent with experimental electrochemical reduction potentials and indicate that electron affinity is dependent upon the number and type of halogens present in the molecule. Calculated bond lengths and angles also compared favorably with experimental results and estimates derived from other ab initio methods of calculation. Concurrent with this study was the observation of a linear empirical relationship between electron affinity and the lowest unoccupied molecular orbital energy. It is possible that these values could be used as indicators of reductive potentials and ultimately of metabolic rates for use in PB–PK models designed to predict the dose associated with the toxicity of molecules of this and other classes. © John Wiley & Sons, Inc." @default.
- W2034695916 created "2016-06-24" @default.
- W2034695916 creator A5033174313 @default.
- W2034695916 creator A5053394454 @default.
- W2034695916 date "1993-12-01" @default.
- W2034695916 modified "2023-09-25" @default.
- W2034695916 title "Theoretical investigation into the potential of halogenated methanes to undergo reductive metabolism" @default.
- W2034695916 cites W135867663 @default.
- W2034695916 cites W1987824383 @default.
- W2034695916 cites W1988090538 @default.
- W2034695916 cites W198909607 @default.
- W2034695916 cites W1999698918 @default.
- W2034695916 cites W2007257646 @default.
- W2034695916 cites W2011079470 @default.
- W2034695916 cites W2013249208 @default.
- W2034695916 cites W2015212138 @default.
- W2034695916 cites W2019213114 @default.
- W2034695916 cites W2028920485 @default.
- W2034695916 cites W2044051937 @default.
- W2034695916 cites W2060997744 @default.
- W2034695916 cites W2066548953 @default.
- W2034695916 cites W2071520877 @default.
- W2034695916 cites W2075045956 @default.
- W2034695916 cites W2076534037 @default.
- W2034695916 cites W2077973224 @default.
- W2034695916 cites W2172926233 @default.
- W2034695916 cites W2208848323 @default.
- W2034695916 cites W285374552 @default.
- W2034695916 cites W2951911073 @default.
- W2034695916 doi "https://doi.org/10.1002/jcc.540141220" @default.
- W2034695916 hasPublicationYear "1993" @default.
- W2034695916 type Work @default.
- W2034695916 sameAs 2034695916 @default.
- W2034695916 citedByCount "8" @default.
- W2034695916 countsByYear W20346959162022 @default.
- W2034695916 crossrefType "journal-article" @default.
- W2034695916 hasAuthorship W2034695916A5033174313 @default.
- W2034695916 hasAuthorship W2034695916A5053394454 @default.
- W2034695916 hasConcept C147597530 @default.
- W2034695916 hasConcept C185592680 @default.
- W2034695916 hasConcept C55493867 @default.
- W2034695916 hasConcept C62231903 @default.
- W2034695916 hasConceptScore W2034695916C147597530 @default.
- W2034695916 hasConceptScore W2034695916C185592680 @default.
- W2034695916 hasConceptScore W2034695916C55493867 @default.
- W2034695916 hasConceptScore W2034695916C62231903 @default.
- W2034695916 hasIssue "12" @default.
- W2034695916 hasLocation W20346959161 @default.
- W2034695916 hasOpenAccess W2034695916 @default.
- W2034695916 hasPrimaryLocation W20346959161 @default.
- W2034695916 hasRelatedWork W1969116739 @default.
- W2034695916 hasRelatedWork W2033589463 @default.
- W2034695916 hasRelatedWork W2052725305 @default.
- W2034695916 hasRelatedWork W2127169001 @default.
- W2034695916 hasRelatedWork W2333189709 @default.
- W2034695916 hasRelatedWork W2951375394 @default.
- W2034695916 hasRelatedWork W2953261074 @default.
- W2034695916 hasRelatedWork W3045648531 @default.
- W2034695916 hasRelatedWork W4250311452 @default.
- W2034695916 hasRelatedWork W2510219280 @default.
- W2034695916 hasVolume "14" @default.
- W2034695916 isParatext "false" @default.
- W2034695916 isRetracted "false" @default.
- W2034695916 magId "2034695916" @default.
- W2034695916 workType "article" @default.