FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2033662657> ?p ?o ?g. }

• W2033662657 endingPage "109" @default.
• W2033662657 startingPage "97" @default.
• W2033662657 abstract "Abstract The stretching and deformational vibrations of amino group in 2-aminopyrimidine (1 ), 2-amino-4-chloro-6-methylpyrimidine ( 2 ) and 2-amino-4,6-dichloropyrimidine ( 3 ) as well as its 1:1 and 1:2 complexes with different proton acceptors: CH 3 CN, dioxane, tetrahydrofurane, dimethylformamide, dimethylsulphoxide and hexamethylphosphoramide were studied by IR spectroscopy and quantum chemical calculations. The influence of temperature, within the range 285–330 K, in CCl 4 solutions, on the first spectral moment M (1) , effective band half width 2( M (2) ) 1/2 and integrated intensity B , of the stretching vibrations of –NH 2 group of the free and 1:1 H-bonded complexes of compounds 1–3 with proton acceptors was studied. Parameters of linear dependency of the spectral moments on temperature were established. The thermodynamic characteristics of the complex formation process were determined. The vibrational and electrooptic problems, in framework of R NH 2 model of valence force field, were solved and the γ (HNH) angle, force constants K (NH) and electrooptic ∂ μ /∂ q parameters for the free and H-bonded molecules of aminopyrimidines 1–3 were calculated. It was found that formation of 1:1 complexes with proton acceptors led to 10–15% decrease of the force constant K 1 (NH) of N H bond directly involved into hydrogen bond formation, and only 1% increase of the force constant K 2 (NH) for the “free” N H bond. The comparison of K (NH) force constants of H-bonded complexes of different composition showed that H-bond in 1:1 complexes is stronger than in 1:2 complexes. It was shown, that chlorine-substitution in 4,6-positions of 2-aminopyrimidine significantly influences the donor ability of –NH 2 group in H-bond, as well as spectral, force, electrooptic and thermodynamic characteristics of amino group of bonded molecules. Theoretical calculations at DFT-B3LYP/6-31+G(d,p) level were performed and atom charge redistribution upon hydrogen bond formation was determined. Charge transfer process between the proton donor and proton acceptor molecules, in dependency on the character of proton acceptor molecule was discussed. The results of quantum chemical calculations for free and H-bonded aminopyrimidines correspond to the results of the experiment and calculation in model of valence force field." @default.
• W2033662657 created "2016-06-24" @default.
• W2033662657 creator A5003031616 @default.
• W2033662657 creator A5036788550 @default.
• W2033662657 creator A5058081846 @default.
• W2033662657 creator A5074574674 @default.
• W2033662657 creator A5088719041 @default.
• W2033662657 date "2005-01-01" @default.
• W2033662657 modified "2023-09-25" @default.
• W2033662657 title "Influence of chlorine-substitution in pyrimidine ring on proton donor ability in H-bond and parameters of amino group of 2-amino pyrimidine" @default.
• W2033662657 cites W1971909355 @default.
• W2033662657 cites W1973618072 @default.
• W2033662657 cites W1983445513 @default.
• W2033662657 cites W1986332181 @default.
• W2033662657 cites W1996054321 @default.
• W2033662657 cites W2015076146 @default.
• W2033662657 cites W2019614030 @default.
• W2033662657 cites W2026446140 @default.
• W2033662657 cites W2033792742 @default.
• W2033662657 cites W2061507267 @default.
• W2033662657 cites W2061627032 @default.
• W2033662657 cites W2083729816 @default.
• W2033662657 cites W2090800496 @default.
• W2033662657 cites W2136885128 @default.
• W2033662657 cites W2140978757 @default.
• W2033662657 cites W2171582839 @default.
• W2033662657 cites W2942715137 @default.
• W2033662657 cites W322967151 @default.
• W2033662657 doi "https://doi.org/10.1016/j.vibspec.2004.07.003" @default.
• W2033662657 hasPublicationYear "2005" @default.
• W2033662657 type Work @default.
• W2033662657 sameAs 2033662657 @default.
• W2033662657 citedByCount "7" @default.
• W2033662657 countsByYear W20336626572013 @default.
• W2033662657 countsByYear W20336626572015 @default.
• W2033662657 crossrefType "journal-article" @default.
• W2033662657 hasAuthorship W2033662657A5003031616 @default.
• W2033662657 hasAuthorship W2033662657A5036788550 @default.
• W2033662657 hasAuthorship W2033662657A5058081846 @default.
• W2033662657 hasAuthorship W2033662657A5074574674 @default.
• W2033662657 hasAuthorship W2033662657A5088719041 @default.
• W2033662657 hasConcept C112887158 @default.
• W2033662657 hasConcept C121332964 @default.
• W2033662657 hasConcept C147597530 @default.
• W2033662657 hasConcept C153642686 @default.
• W2033662657 hasConcept C178790620 @default.
• W2033662657 hasConcept C185592680 @default.
• W2033662657 hasConcept C2779321679 @default.
• W2033662657 hasConcept C2780378348 @default.
• W2033662657 hasConcept C32909587 @default.
• W2033662657 hasConcept C54516573 @default.
• W2033662657 hasConcept C62520636 @default.
• W2033662657 hasConcept C71240020 @default.
• W2033662657 hasConcept C8010536 @default.
• W2033662657 hasConceptScore W2033662657C112887158 @default.
• W2033662657 hasConceptScore W2033662657C121332964 @default.
• W2033662657 hasConceptScore W2033662657C147597530 @default.
• W2033662657 hasConceptScore W2033662657C153642686 @default.
• W2033662657 hasConceptScore W2033662657C178790620 @default.
• W2033662657 hasConceptScore W2033662657C185592680 @default.
• W2033662657 hasConceptScore W2033662657C2779321679 @default.
• W2033662657 hasConceptScore W2033662657C2780378348 @default.
• W2033662657 hasConceptScore W2033662657C32909587 @default.
• W2033662657 hasConceptScore W2033662657C54516573 @default.
• W2033662657 hasConceptScore W2033662657C62520636 @default.
• W2033662657 hasConceptScore W2033662657C71240020 @default.
• W2033662657 hasConceptScore W2033662657C8010536 @default.
• W2033662657 hasIssue "1" @default.
• W2033662657 hasLocation W20336626571 @default.
• W2033662657 hasOpenAccess W2033662657 @default.
• W2033662657 hasPrimaryLocation W20336626571 @default.
• W2033662657 hasRelatedWork W1966143154 @default.
• W2033662657 hasRelatedWork W2009740836 @default.
• W2033662657 hasRelatedWork W2025825245 @default.
• W2033662657 hasRelatedWork W2352572810 @default.
• W2033662657 hasRelatedWork W2403770989 @default.
• W2033662657 hasRelatedWork W3015795223 @default.
• W2033662657 hasRelatedWork W3193613294 @default.
• W2033662657 hasRelatedWork W3195802898 @default.
• W2033662657 hasRelatedWork W4231752864 @default.
• W2033662657 hasRelatedWork W2516126864 @default.
• W2033662657 hasVolume "37" @default.
• W2033662657 isParatext "false" @default.
• W2033662657 isRetracted "false" @default.
• W2033662657 magId "2033662657" @default.
• W2033662657 workType "article" @default.