Matches in SemOpenAlex for { <https://semopenalex.org/work/W4382132757> ?p ?o ?g. }
- W4382132757 endingPage "5408" @default.
- W4382132757 startingPage "5400" @default.
- W4382132757 abstract "The relationships between corrosion inhibition performance of three kinds of benzimidazole inhibitors compounds and their molecular electronic properties have been investigated using quantum chemistry method. Quantum parameters such as highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), energy gap between HOMO & LUMO and Mulliken charges have been calculated at the level of DFT/B3LYP with various basic sets 6-31+G(d), 6-31+G(d,p) and 6- 311+G(d,p). Quantum calculation results were discussed by using linear regression analysis method which found inhibition efficiency had a good linear relationship with HOMO energy, energy gap and total charge of substituent group R3. Among three basic sets, 6-311+G(d,p) can provide more accurate calculation results. It was found the theoretical data were well accorded with reported experimental results. Finally, the study may be helpful to design and discover some new homologous inhibitors with good performance." @default.
- W4382132757 created "2023-06-27" @default.
- W4382132757 creator A5029821836 @default.
- W4382132757 creator A5033632697 @default.
- W4382132757 creator A5040513070 @default.
- W4382132757 creator A5070721556 @default.
- W4382132757 creator A5082063900 @default.
- W4382132757 date "2014-10-01" @default.
- W4382132757 modified "2023-10-16" @default.
- W4382132757 title "Quantum Chemical Study of Some Benzimidazole and its Derivatives as Corrosion Inhibitors of Steel in HCl Solution" @default.
- W4382132757 cites W1964230491 @default.
- W4382132757 cites W1969016170 @default.
- W4382132757 cites W1976106600 @default.
- W4382132757 cites W1990830957 @default.
- W4382132757 cites W1997151511 @default.
- W4382132757 cites W2011215428 @default.
- W4382132757 cites W2014947339 @default.
- W4382132757 cites W2017641312 @default.
- W4382132757 cites W2018602764 @default.
- W4382132757 cites W2022146368 @default.
- W4382132757 cites W2030976617 @default.
- W4382132757 cites W2031115745 @default.
- W4382132757 cites W2059519577 @default.
- W4382132757 cites W2063162576 @default.
- W4382132757 cites W2065787274 @default.
- W4382132757 cites W2068559689 @default.
- W4382132757 cites W2071932723 @default.
- W4382132757 cites W2079037572 @default.
- W4382132757 cites W2143981217 @default.
- W4382132757 cites W2155347264 @default.
- W4382132757 cites W2160200175 @default.
- W4382132757 cites W2169927586 @default.
- W4382132757 cites W2230728100 @default.
- W4382132757 doi "https://doi.org/10.1016/s1452-3981(23)08176-2" @default.
- W4382132757 hasPublicationYear "2014" @default.
- W4382132757 type Work @default.
- W4382132757 citedByCount "4" @default.
- W4382132757 countsByYear W43821327572019 @default.
- W4382132757 countsByYear W43821327572023 @default.
- W4382132757 crossrefType "journal-article" @default.
- W4382132757 hasAuthorship W4382132757A5029821836 @default.
- W4382132757 hasAuthorship W4382132757A5033632697 @default.
- W4382132757 hasAuthorship W4382132757A5040513070 @default.
- W4382132757 hasAuthorship W4382132757A5070721556 @default.
- W4382132757 hasAuthorship W4382132757A5082063900 @default.
- W4382132757 hasBestOaLocation W43821327571 @default.
- W4382132757 hasConcept C121332964 @default.
- W4382132757 hasConcept C139358910 @default.
- W4382132757 hasConcept C14158195 @default.
- W4382132757 hasConcept C147597530 @default.
- W4382132757 hasConcept C152365726 @default.
- W4382132757 hasConcept C178790620 @default.
- W4382132757 hasConcept C181966813 @default.
- W4382132757 hasConcept C185592680 @default.
- W4382132757 hasConcept C192562407 @default.
- W4382132757 hasConcept C22994065 @default.
- W4382132757 hasConcept C2778484023 @default.
- W4382132757 hasConcept C2778689049 @default.
- W4382132757 hasConcept C2991951333 @default.
- W4382132757 hasConcept C32909587 @default.
- W4382132757 hasConcept C62520636 @default.
- W4382132757 hasConcept C71240020 @default.
- W4382132757 hasConcept C7214806 @default.
- W4382132757 hasConcept C93275456 @default.
- W4382132757 hasConceptScore W4382132757C121332964 @default.
- W4382132757 hasConceptScore W4382132757C139358910 @default.
- W4382132757 hasConceptScore W4382132757C14158195 @default.
- W4382132757 hasConceptScore W4382132757C147597530 @default.
- W4382132757 hasConceptScore W4382132757C152365726 @default.
- W4382132757 hasConceptScore W4382132757C178790620 @default.
- W4382132757 hasConceptScore W4382132757C181966813 @default.
- W4382132757 hasConceptScore W4382132757C185592680 @default.
- W4382132757 hasConceptScore W4382132757C192562407 @default.
- W4382132757 hasConceptScore W4382132757C22994065 @default.
- W4382132757 hasConceptScore W4382132757C2778484023 @default.
- W4382132757 hasConceptScore W4382132757C2778689049 @default.
- W4382132757 hasConceptScore W4382132757C2991951333 @default.
- W4382132757 hasConceptScore W4382132757C32909587 @default.
- W4382132757 hasConceptScore W4382132757C62520636 @default.
- W4382132757 hasConceptScore W4382132757C71240020 @default.
- W4382132757 hasConceptScore W4382132757C7214806 @default.
- W4382132757 hasConceptScore W4382132757C93275456 @default.
- W4382132757 hasIssue "10" @default.
- W4382132757 hasLocation W43821327571 @default.
- W4382132757 hasOpenAccess W4382132757 @default.
- W4382132757 hasPrimaryLocation W43821327571 @default.
- W4382132757 hasRelatedWork W1971932499 @default.
- W4382132757 hasRelatedWork W2020874316 @default.
- W4382132757 hasRelatedWork W2558881324 @default.
- W4382132757 hasRelatedWork W3081817804 @default.
- W4382132757 hasRelatedWork W3121511906 @default.
- W4382132757 hasRelatedWork W3127702876 @default.
- W4382132757 hasRelatedWork W3156424397 @default.
- W4382132757 hasRelatedWork W4254915836 @default.
- W4382132757 hasRelatedWork W4382132757 @default.
- W4382132757 hasRelatedWork W4384928760 @default.
- W4382132757 hasVolume "9" @default.
- W4382132757 isParatext "false" @default.