FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2362207803> ?p ?o ?g. }

• W2362207803 endingPage "56" @default.
• W2362207803 startingPage "56" @default.
• W2362207803 abstract "The conformational preferences of benznidazole were examined through the application of DFT, PCM and QTAIM calculations, whose results were compared with crystallography data. The geometries were fully optimized with minimum potential energy surface by means of the Relaxed Potential Energy Surface Scan (RPESS) at AM1, followed by the B3LYP/6-311++G(d,p) theoretical level. As a result, the s-cis conformation (1C) was shown to be more stable (4.78 kcal∙mol−1) than s-trans (1T). The Quantum Theory Atoms in Molecules (QTAIM) was applied in order to characterize the (N–H∙∙∙O=N) and (C–H∙∙∙=N) intramolecular hydrogen bonds. The simulation of solvent effect performed by means of the implicit Polarized Continuum Model (PCM) revealed great results, such as, for instance, that the conformation 1W is more stable (23.17 kcal∙mol−1) in comparison to 1C. Our main goal was stressed in the topological description of intramolecular hydrogen bonds in light of the QTAIM approach, as well as in the solvent simulation to accurately obtain an important conformation of benznidazole." @default.
• W2362207803 created "2016-06-24" @default.
• W2362207803 creator A5057675084 @default.
• W2362207803 creator A5069681358 @default.
• W2362207803 creator A5086810485 @default.
• W2362207803 date "2016-05-12" @default.
• W2362207803 modified "2023-10-03" @default.
• W2362207803 title "Comparisons between Crystallography Data and Theoretical Parameters and the Formation of Intramolecular Hydrogen Bonds: Benznidazole" @default.
• W2362207803 cites W1839620171 @default.
• W2362207803 cites W1963737263 @default.
• W2362207803 cites W1965299221 @default.
• W2362207803 cites W1966537358 @default.
• W2362207803 cites W1966695039 @default.
• W2362207803 cites W1968585224 @default.
• W2362207803 cites W1968861328 @default.
• W2362207803 cites W1969557805 @default.
• W2362207803 cites W1969817774 @default.
• W2362207803 cites W1970081811 @default.
• W2362207803 cites W1979345215 @default.
• W2362207803 cites W1980581107 @default.
• W2362207803 cites W1981948501 @default.
• W2362207803 cites W1982356449 @default.
• W2362207803 cites W1990886938 @default.
• W2362207803 cites W1993573885 @default.
• W2362207803 cites W1993816743 @default.
• W2362207803 cites W1994424493 @default.
• W2362207803 cites W1995735792 @default.
• W2362207803 cites W2003614014 @default.
• W2362207803 cites W2007163949 @default.
• W2362207803 cites W2010143602 @default.
• W2362207803 cites W2014374330 @default.
• W2362207803 cites W2015078863 @default.
• W2362207803 cites W2015656281 @default.
• W2362207803 cites W2017913163 @default.
• W2362207803 cites W2018031713 @default.
• W2362207803 cites W2023271753 @default.
• W2362207803 cites W2025232789 @default.
• W2362207803 cites W2027888183 @default.
• W2362207803 cites W2036114557 @default.
• W2362207803 cites W2037834175 @default.
• W2362207803 cites W2042395054 @default.
• W2362207803 cites W2044276808 @default.
• W2362207803 cites W2051238790 @default.
• W2362207803 cites W2051469879 @default.
• W2362207803 cites W2057846793 @default.
• W2362207803 cites W2067468202 @default.
• W2362207803 cites W2072462680 @default.
• W2362207803 cites W2074463847 @default.
• W2362207803 cites W2084089671 @default.
• W2362207803 cites W2101555361 @default.
• W2362207803 cites W2108726545 @default.
• W2362207803 cites W2124779066 @default.
• W2362207803 cites W2126522147 @default.
• W2362207803 cites W2130942946 @default.
• W2362207803 cites W2140155164 @default.
• W2362207803 cites W2154518053 @default.
• W2362207803 cites W2263298170 @default.
• W2362207803 cites W2315261689 @default.
• W2362207803 cites W2330409642 @default.
• W2362207803 cites W2331636748 @default.
• W2362207803 cites W2335350754 @default.
• W2362207803 cites W4250547078 @default.
• W2362207803 doi "https://doi.org/10.3390/cryst6050056" @default.
• W2362207803 hasPublicationYear "2016" @default.
• W2362207803 type Work @default.
• W2362207803 sameAs 2362207803 @default.
• W2362207803 citedByCount "4" @default.
• W2362207803 countsByYear W23622078032018 @default.
• W2362207803 countsByYear W23622078032019 @default.
• W2362207803 countsByYear W23622078032020 @default.
• W2362207803 countsByYear W23622078032023 @default.
• W2362207803 crossrefType "journal-article" @default.
• W2362207803 hasAuthorship W2362207803A5057675084 @default.
• W2362207803 hasAuthorship W2362207803A5069681358 @default.
• W2362207803 hasAuthorship W2362207803A5086810485 @default.
• W2362207803 hasBestOaLocation W23622078031 @default.
• W2362207803 hasConcept C112887158 @default.
• W2362207803 hasConcept C125277925 @default.
• W2362207803 hasConcept C147597530 @default.
• W2362207803 hasConcept C178790620 @default.
• W2362207803 hasConcept C185592680 @default.
• W2362207803 hasConcept C2780471494 @default.
• W2362207803 hasConcept C32909587 @default.
• W2362207803 hasConcept C63385615 @default.
• W2362207803 hasConcept C71240020 @default.
• W2362207803 hasConcept C75079739 @default.
• W2362207803 hasConcept C8010536 @default.
• W2362207803 hasConceptScore W2362207803C112887158 @default.
• W2362207803 hasConceptScore W2362207803C125277925 @default.
• W2362207803 hasConceptScore W2362207803C147597530 @default.
• W2362207803 hasConceptScore W2362207803C178790620 @default.
• W2362207803 hasConceptScore W2362207803C185592680 @default.
• W2362207803 hasConceptScore W2362207803C2780471494 @default.
• W2362207803 hasConceptScore W2362207803C32909587 @default.
• W2362207803 hasConceptScore W2362207803C63385615 @default.
• W2362207803 hasConceptScore W2362207803C71240020 @default.
• W2362207803 hasConceptScore W2362207803C75079739 @default.
• W2362207803 hasConceptScore W2362207803C8010536 @default.

• next