Matches in SemOpenAlex for { <https://semopenalex.org/work/W1993630478> ?p ?o ?g. }
Showing items 1 to 84 of
84
with 100 items per page.
- W1993630478 endingPage "7627" @default.
- W1993630478 startingPage "7621" @default.
- W1993630478 abstract "N-halamine chemistry has been a research topic of considerable importance in these laboratories for over 2 decades because N-halamine compounds are very useful in preparing biocidal materials. To understand the utility of these compounds, the stabilities and mechanism of halogenation of cyclic N-halamine compounds should be resolved. The important precursor biocidal compound, 2,2,5,5-tetramethylimidazolidin-4-one (TMIO) was considered as a model in this theoretical study. The thermodynamic and kinetic products of monohalogenation were investigated along with tautomerization of TMIO and succinimide theoretically at the level of B3LYP/6-311+G(2d,p). Solvation effects (water and chloroform) were included using the CPCM solvation model with UAKS cavities. Several mechanisms have been proposed for the chlorine migration from the 3-position (kinetic product) to the 1-position (thermodynamic product) of the TMIO ring. The results are in agreement with experimental NMR data." @default.
- W1993630478 created "2016-06-24" @default.
- W1993630478 creator A5042558079 @default.
- W1993630478 creator A5052217414 @default.
- W1993630478 creator A5073550794 @default.
- W1993630478 date "2006-05-25" @default.
- W1993630478 modified "2023-10-03" @default.
- W1993630478 title "Mechanism of Formation of Biocidal Imidazolidin-4-one Derivatives: An Ab Initio Density-Functional Theory Study" @default.
- W1993630478 cites W1728561707 @default.
- W1993630478 cites W1988165294 @default.
- W1993630478 cites W1988591733 @default.
- W1993630478 cites W2017471787 @default.
- W1993630478 cites W2027083869 @default.
- W1993630478 cites W2033371446 @default.
- W1993630478 cites W2060420216 @default.
- W1993630478 cites W2094771949 @default.
- W1993630478 cites W2328213244 @default.
- W1993630478 cites W4232428788 @default.
- W1993630478 doi "https://doi.org/10.1021/jp060879q" @default.
- W1993630478 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16774206" @default.
- W1993630478 hasPublicationYear "2006" @default.
- W1993630478 type Work @default.
- W1993630478 sameAs 1993630478 @default.
- W1993630478 citedByCount "29" @default.
- W1993630478 countsByYear W19936304782012 @default.
- W1993630478 countsByYear W19936304782014 @default.
- W1993630478 countsByYear W19936304782015 @default.
- W1993630478 countsByYear W19936304782016 @default.
- W1993630478 countsByYear W19936304782017 @default.
- W1993630478 countsByYear W19936304782019 @default.
- W1993630478 crossrefType "journal-article" @default.
- W1993630478 hasAuthorship W1993630478A5042558079 @default.
- W1993630478 hasAuthorship W1993630478A5052217414 @default.
- W1993630478 hasAuthorship W1993630478A5073550794 @default.
- W1993630478 hasConcept C111233374 @default.
- W1993630478 hasConcept C121332964 @default.
- W1993630478 hasConcept C135889238 @default.
- W1993630478 hasConcept C145148216 @default.
- W1993630478 hasConcept C147597530 @default.
- W1993630478 hasConcept C148093993 @default.
- W1993630478 hasConcept C152365726 @default.
- W1993630478 hasConcept C178790620 @default.
- W1993630478 hasConcept C185592680 @default.
- W1993630478 hasConcept C2776830054 @default.
- W1993630478 hasConcept C2781442258 @default.
- W1993630478 hasConcept C505241676 @default.
- W1993630478 hasConcept C62520636 @default.
- W1993630478 hasConcept C65973085 @default.
- W1993630478 hasConceptScore W1993630478C111233374 @default.
- W1993630478 hasConceptScore W1993630478C121332964 @default.
- W1993630478 hasConceptScore W1993630478C135889238 @default.
- W1993630478 hasConceptScore W1993630478C145148216 @default.
- W1993630478 hasConceptScore W1993630478C147597530 @default.
- W1993630478 hasConceptScore W1993630478C148093993 @default.
- W1993630478 hasConceptScore W1993630478C152365726 @default.
- W1993630478 hasConceptScore W1993630478C178790620 @default.
- W1993630478 hasConceptScore W1993630478C185592680 @default.
- W1993630478 hasConceptScore W1993630478C2776830054 @default.
- W1993630478 hasConceptScore W1993630478C2781442258 @default.
- W1993630478 hasConceptScore W1993630478C505241676 @default.
- W1993630478 hasConceptScore W1993630478C62520636 @default.
- W1993630478 hasConceptScore W1993630478C65973085 @default.
- W1993630478 hasIssue "24" @default.
- W1993630478 hasLocation W19936304781 @default.
- W1993630478 hasLocation W19936304782 @default.
- W1993630478 hasOpenAccess W1993630478 @default.
- W1993630478 hasPrimaryLocation W19936304781 @default.
- W1993630478 hasRelatedWork W1964384985 @default.
- W1993630478 hasRelatedWork W1967041216 @default.
- W1993630478 hasRelatedWork W1990780247 @default.
- W1993630478 hasRelatedWork W1993630478 @default.
- W1993630478 hasRelatedWork W2015747139 @default.
- W1993630478 hasRelatedWork W2020953502 @default.
- W1993630478 hasRelatedWork W2074963657 @default.
- W1993630478 hasRelatedWork W2082158222 @default.
- W1993630478 hasRelatedWork W2950394954 @default.
- W1993630478 hasRelatedWork W2950680298 @default.
- W1993630478 hasVolume "110" @default.
- W1993630478 isParatext "false" @default.
- W1993630478 isRetracted "false" @default.
- W1993630478 magId "1993630478" @default.
- W1993630478 workType "article" @default.