Matches in SemOpenAlex for { <https://semopenalex.org/work/W2149786903> ?p ?o ?g. }
Showing items 1 to 85 of
85
with 100 items per page.
- W2149786903 endingPage "496" @default.
- W2149786903 startingPage "491" @default.
- W2149786903 abstract "A relationship between the chemical structure and antibacterial activity of nitrofurans is not still completely elucidated; however, from a therapeutics point of view it has been observed that the position of the nitro group is a relevant feature for them to show antibacterial activity. In this work, we performed an ab initio study of some selected nitrofurans at the Hartree-Fock, second-order Møller-Plesset, and Density Functional levels of theory with the purpose of obtaining several electronic structural and physicochemical properties of nitrofurans. The relative acidity of the azomethine group of nitrofurans was analyzed through the deprotonation energy. The results reveal that the less acidic molecules possess antibacterial activity. The bond order analysis suggests that the activity of the nitrofurans could be affected by the electroattracting properties of the substituent. An atomic charge and electrostatic potential analysis showed that the azomethine group, the nitro group, and the furenic ring are influenced by the substituent electronegativity. Finally, a structural analysis showed that the nitro group is coplanar with respect to the furenic ring. The present study reveals that the analyzed physicochemical and structural properties may be related to the antibacterial activity of these nitrofuran-type compounds. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005" @default.
- W2149786903 created "2016-06-24" @default.
- W2149786903 creator A5006861710 @default.
- W2149786903 creator A5011428215 @default.
- W2149786903 creator A5042695348 @default.
- W2149786903 creator A5048098511 @default.
- W2149786903 date "2005-01-01" @default.
- W2149786903 modified "2023-10-18" @default.
- W2149786903 title "Electronic and physicochemical properties of selected nitrofurans: A theoretical study" @default.
- W2149786903 cites W1603117708 @default.
- W2149786903 cites W1989020966 @default.
- W2149786903 cites W1996489919 @default.
- W2149786903 cites W2003808105 @default.
- W2149786903 cites W2004405221 @default.
- W2149786903 cites W2016121006 @default.
- W2149786903 cites W2023365734 @default.
- W2149786903 cites W2027868189 @default.
- W2149786903 cites W2034570830 @default.
- W2149786903 cites W2273928876 @default.
- W2149786903 doi "https://doi.org/10.1002/qua.20625" @default.
- W2149786903 hasPublicationYear "2005" @default.
- W2149786903 type Work @default.
- W2149786903 sameAs 2149786903 @default.
- W2149786903 citedByCount "4" @default.
- W2149786903 countsByYear W21497869032021 @default.
- W2149786903 crossrefType "journal-article" @default.
- W2149786903 hasAuthorship W2149786903A5006861710 @default.
- W2149786903 hasAuthorship W2149786903A5011428215 @default.
- W2149786903 hasAuthorship W2149786903A5042695348 @default.
- W2149786903 hasAuthorship W2149786903A5048098511 @default.
- W2149786903 hasConcept C147597530 @default.
- W2149786903 hasConcept C152365726 @default.
- W2149786903 hasConcept C177293861 @default.
- W2149786903 hasConcept C178790620 @default.
- W2149786903 hasConcept C185592680 @default.
- W2149786903 hasConcept C2776955177 @default.
- W2149786903 hasConcept C2778689049 @default.
- W2149786903 hasConcept C2780104969 @default.
- W2149786903 hasConcept C2780263894 @default.
- W2149786903 hasConcept C2780378348 @default.
- W2149786903 hasConcept C2780639532 @default.
- W2149786903 hasConcept C2781442258 @default.
- W2149786903 hasConcept C32909587 @default.
- W2149786903 hasConcept C523546767 @default.
- W2149786903 hasConcept C54355233 @default.
- W2149786903 hasConcept C71240020 @default.
- W2149786903 hasConcept C86803240 @default.
- W2149786903 hasConceptScore W2149786903C147597530 @default.
- W2149786903 hasConceptScore W2149786903C152365726 @default.
- W2149786903 hasConceptScore W2149786903C177293861 @default.
- W2149786903 hasConceptScore W2149786903C178790620 @default.
- W2149786903 hasConceptScore W2149786903C185592680 @default.
- W2149786903 hasConceptScore W2149786903C2776955177 @default.
- W2149786903 hasConceptScore W2149786903C2778689049 @default.
- W2149786903 hasConceptScore W2149786903C2780104969 @default.
- W2149786903 hasConceptScore W2149786903C2780263894 @default.
- W2149786903 hasConceptScore W2149786903C2780378348 @default.
- W2149786903 hasConceptScore W2149786903C2780639532 @default.
- W2149786903 hasConceptScore W2149786903C2781442258 @default.
- W2149786903 hasConceptScore W2149786903C32909587 @default.
- W2149786903 hasConceptScore W2149786903C523546767 @default.
- W2149786903 hasConceptScore W2149786903C54355233 @default.
- W2149786903 hasConceptScore W2149786903C71240020 @default.
- W2149786903 hasConceptScore W2149786903C86803240 @default.
- W2149786903 hasIssue "4" @default.
- W2149786903 hasLocation W21497869031 @default.
- W2149786903 hasOpenAccess W2149786903 @default.
- W2149786903 hasPrimaryLocation W21497869031 @default.
- W2149786903 hasRelatedWork W1868383823 @default.
- W2149786903 hasRelatedWork W1972935442 @default.
- W2149786903 hasRelatedWork W2025195245 @default.
- W2149786903 hasRelatedWork W2036600219 @default.
- W2149786903 hasRelatedWork W2045943694 @default.
- W2149786903 hasRelatedWork W2085799874 @default.
- W2149786903 hasRelatedWork W2149786903 @default.
- W2149786903 hasRelatedWork W2351321377 @default.
- W2149786903 hasRelatedWork W2626745048 @default.
- W2149786903 hasRelatedWork W2184290453 @default.
- W2149786903 hasVolume "104" @default.
- W2149786903 isParatext "false" @default.
- W2149786903 isRetracted "false" @default.
- W2149786903 magId "2149786903" @default.
- W2149786903 workType "article" @default.