Matches in SemOpenAlex for { <https://semopenalex.org/work/W2051238790> ?p ?o ?g. }
- W2051238790 endingPage "11854" @default.
- W2051238790 startingPage "11847" @default.
- W2051238790 abstract "Intramolecular N−H···O hydrogen bonds in 3-(aminomethylene)pyran-2,4-dione and its simple derivatives (F, Li, and BeH substituents) were analyzed theoretically. The systems were optimized at the B3LYP/6-311++G(d,p) level of approximation. For some fluorine derivatives the corresponding tautomers with O−H···N intramolecular H-bonds were investigated, and for such pairs of tautomers, the calculations on transition states of the N−H···O ⇔ N···H−O proton-transfer reaction were carried out. The geometrical and energetic parameters for these species were characterized. The topological parameters derived from Bader theory were also analyzed; these are characteristics of H-bond critical points and also of ring critical points. Besides N−H···O and O−H···N intramolecular hydrogen bonds, there are the other intramolecular interactions, mostly ionic such as Be+δ···-δO, Li+δ···-δO, and Li+δ···-δF. The F···O interactions also exist for some of species investigated. They may be classified as energetically stabilizing ones since the corresponding bond paths and critical points exist. The numerous correlations and dependencies between geometrical, topological, and energetic parameters were detected and described." @default.
- W2051238790 created "2016-06-24" @default.
- W2051238790 creator A5066047682 @default.
- W2051238790 creator A5067732848 @default.
- W2051238790 date "2006-09-29" @default.
- W2051238790 modified "2023-09-23" @default.
- W2051238790 title "Intramolecular H-Bonds: DFT and QTAIM Studies on 3-(Aminomethylene)pyran-2,4-dione and Its Derivatives" @default.
- W2051238790 cites W1561724558 @default.
- W2051238790 cites W1963688013 @default.
- W2051238790 cites W1964916152 @default.
- W2051238790 cites W1971911283 @default.
- W2051238790 cites W1973117701 @default.
- W2051238790 cites W1973260846 @default.
- W2051238790 cites W1973642790 @default.
- W2051238790 cites W1974625152 @default.
- W2051238790 cites W1974775316 @default.
- W2051238790 cites W1979857132 @default.
- W2051238790 cites W1981111904 @default.
- W2051238790 cites W1981551372 @default.
- W2051238790 cites W1987451040 @default.
- W2051238790 cites W1989140173 @default.
- W2051238790 cites W1992030317 @default.
- W2051238790 cites W1998920258 @default.
- W2051238790 cites W2008041424 @default.
- W2051238790 cites W2009063510 @default.
- W2051238790 cites W2009955424 @default.
- W2051238790 cites W2011871913 @default.
- W2051238790 cites W2015678756 @default.
- W2051238790 cites W2017199865 @default.
- W2051238790 cites W2018039243 @default.
- W2051238790 cites W2019996636 @default.
- W2051238790 cites W2022138157 @default.
- W2051238790 cites W2023068326 @default.
- W2051238790 cites W2028546996 @default.
- W2051238790 cites W2028741591 @default.
- W2051238790 cites W2028947813 @default.
- W2051238790 cites W2030165061 @default.
- W2051238790 cites W2032070236 @default.
- W2051238790 cites W2034374699 @default.
- W2051238790 cites W2035433275 @default.
- W2051238790 cites W2037871249 @default.
- W2051238790 cites W2043956500 @default.
- W2051238790 cites W2049996223 @default.
- W2051238790 cites W2050227711 @default.
- W2051238790 cites W2051469879 @default.
- W2051238790 cites W2054672788 @default.
- W2051238790 cites W2057119195 @default.
- W2051238790 cites W2072082109 @default.
- W2051238790 cites W2075874757 @default.
- W2051238790 cites W2076231220 @default.
- W2051238790 cites W2077054393 @default.
- W2051238790 cites W2079513134 @default.
- W2051238790 cites W2079760473 @default.
- W2051238790 cites W2082015186 @default.
- W2051238790 cites W2082898026 @default.
- W2051238790 cites W2089962804 @default.
- W2051238790 cites W2092189648 @default.
- W2051238790 cites W2143981217 @default.
- W2051238790 cites W2148624934 @default.
- W2051238790 cites W2149461401 @default.
- W2051238790 cites W2163844500 @default.
- W2051238790 cites W2262916439 @default.
- W2051238790 cites W2263298170 @default.
- W2051238790 cites W2949264914 @default.
- W2051238790 cites W4233998925 @default.
- W2051238790 cites W4253178259 @default.
- W2051238790 cites W4300611374 @default.
- W2051238790 cites W4300816443 @default.
- W2051238790 doi "https://doi.org/10.1021/jp064997p" @default.
- W2051238790 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17048816" @default.
- W2051238790 hasPublicationYear "2006" @default.
- W2051238790 type Work @default.
- W2051238790 sameAs 2051238790 @default.
- W2051238790 citedByCount "45" @default.
- W2051238790 countsByYear W20512387902012 @default.
- W2051238790 countsByYear W20512387902013 @default.
- W2051238790 countsByYear W20512387902014 @default.
- W2051238790 countsByYear W20512387902015 @default.
- W2051238790 countsByYear W20512387902016 @default.
- W2051238790 countsByYear W20512387902018 @default.
- W2051238790 countsByYear W20512387902019 @default.
- W2051238790 countsByYear W20512387902020 @default.
- W2051238790 countsByYear W20512387902021 @default.
- W2051238790 countsByYear W20512387902023 @default.
- W2051238790 crossrefType "journal-article" @default.
- W2051238790 hasAuthorship W2051238790A5066047682 @default.
- W2051238790 hasAuthorship W2051238790A5067732848 @default.
- W2051238790 hasConcept C111233374 @default.
- W2051238790 hasConcept C112887158 @default.
- W2051238790 hasConcept C121332964 @default.
- W2051238790 hasConcept C145148216 @default.
- W2051238790 hasConcept C147597530 @default.
- W2051238790 hasConcept C178790620 @default.
- W2051238790 hasConcept C185592680 @default.
- W2051238790 hasConcept C2182769 @default.
- W2051238790 hasConcept C2777505907 @default.
- W2051238790 hasConcept C2780378348 @default.
- W2051238790 hasConcept C32909587 @default.