FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1994458105> ?p ?o ?g. }

• W1994458105 endingPage "2130" @default.
• W1994458105 startingPage "2119" @default.
• W1994458105 abstract "In this work, the gas-phase homolytic N−H bond dissociation enthalpy (BDE) was investigated for a large series of molecules containing at least one N−H bond by means of accurate density-functional theory calculations. The molecules studied belong to different classes of compounds, namely, amines, amides and anilines, amino acids, phenoxazines, indolamines, and other compounds of general interest, such as anti-inflammatory drugs. To achieve these purposes, the (RO)B3LYP/6-311+G(2d,2p)//(U)B3LYP/6-31G* level of theory was used. The calculated gas-phase N−H BDEs, at T = 298.15 K, are in the range 499.6−203.9 kJ/mol, for purine and HNO, respectively. Further, the calculated BDEs are in excellent agreement with a significant number of available experimental BDEs. Solvent effects were also taken in account, and rather significant differences are found among N−H BDEs computed in the gas phase and in heptane, DMSO, or water." @default.
• W1994458105 created "2016-06-24" @default.
• W1994458105 creator A5000183252 @default.
• W1994458105 creator A5002936000 @default.
• W1994458105 date "2004-02-21" @default.
• W1994458105 modified "2023-09-27" @default.
• W1994458105 title "Solvent and Structural Effects in the N−H Bond Homolytic Dissociation Energy" @default.
• W1994458105 cites W1635120273 @default.
• W1994458105 cites W1966510096 @default.
• W1994458105 cites W1972179067 @default.
• W1994458105 cites W1985174682 @default.
• W1994458105 cites W1989088499 @default.
• W1994458105 cites W1994286644 @default.
• W1994458105 cites W1995042715 @default.
• W1994458105 cites W2002411850 @default.
• W1994458105 cites W2008851567 @default.
• W1994458105 cites W2010821874 @default.
• W1994458105 cites W2017176366 @default.
• W1994458105 cites W2019279795 @default.
• W1994458105 cites W2026338442 @default.
• W1994458105 cites W2026938046 @default.
• W1994458105 cites W2027239182 @default.
• W1994458105 cites W2029867653 @default.
• W1994458105 cites W2049387873 @default.
• W1994458105 cites W2049409917 @default.
• W1994458105 cites W2051976898 @default.
• W1994458105 cites W2058848030 @default.
• W1994458105 cites W2068935137 @default.
• W1994458105 cites W2069878953 @default.
• W1994458105 cites W2074036268 @default.
• W1994458105 cites W2079883402 @default.
• W1994458105 cites W2085528148 @default.
• W1994458105 cites W2086758152 @default.
• W1994458105 cites W2126111554 @default.
• W1994458105 cites W2423204806 @default.
• W1994458105 cites W2951561725 @default.
• W1994458105 cites W4235426344 @default.
• W1994458105 doi "https://doi.org/10.1021/jp037996v" @default.
• W1994458105 hasPublicationYear "2004" @default.
• W1994458105 type Work @default.
• W1994458105 sameAs 1994458105 @default.
• W1994458105 citedByCount "50" @default.
• W1994458105 countsByYear W19944581052013 @default.
• W1994458105 countsByYear W19944581052014 @default.
• W1994458105 countsByYear W19944581052015 @default.
• W1994458105 countsByYear W19944581052016 @default.
• W1994458105 countsByYear W19944581052017 @default.
• W1994458105 countsByYear W19944581052018 @default.
• W1994458105 countsByYear W19944581052019 @default.
• W1994458105 countsByYear W19944581052021 @default.
• W1994458105 countsByYear W19944581052023 @default.
• W1994458105 crossrefType "journal-article" @default.
• W1994458105 hasAuthorship W1994458105A5000183252 @default.
• W1994458105 hasAuthorship W1994458105A5002936000 @default.
• W1994458105 hasConcept C102931765 @default.
• W1994458105 hasConcept C121332964 @default.
• W1994458105 hasConcept C132439834 @default.
• W1994458105 hasConcept C139066938 @default.
• W1994458105 hasConcept C147368240 @default.
• W1994458105 hasConcept C147597530 @default.
• W1994458105 hasConcept C147789679 @default.
• W1994458105 hasConcept C152365726 @default.
• W1994458105 hasConcept C175689099 @default.
• W1994458105 hasConcept C178790620 @default.
• W1994458105 hasConcept C185592680 @default.
• W1994458105 hasConcept C2777854178 @default.
• W1994458105 hasConcept C2780471494 @default.
• W1994458105 hasConcept C3020013744 @default.
• W1994458105 hasConcept C3288061 @default.
• W1994458105 hasConcept C32909587 @default.
• W1994458105 hasConcept C62396407 @default.
• W1994458105 hasConcept C97355855 @default.
• W1994458105 hasConceptScore W1994458105C102931765 @default.
• W1994458105 hasConceptScore W1994458105C121332964 @default.
• W1994458105 hasConceptScore W1994458105C132439834 @default.
• W1994458105 hasConceptScore W1994458105C139066938 @default.
• W1994458105 hasConceptScore W1994458105C147368240 @default.
• W1994458105 hasConceptScore W1994458105C147597530 @default.
• W1994458105 hasConceptScore W1994458105C147789679 @default.
• W1994458105 hasConceptScore W1994458105C152365726 @default.
• W1994458105 hasConceptScore W1994458105C175689099 @default.
• W1994458105 hasConceptScore W1994458105C178790620 @default.
• W1994458105 hasConceptScore W1994458105C185592680 @default.
• W1994458105 hasConceptScore W1994458105C2777854178 @default.
• W1994458105 hasConceptScore W1994458105C2780471494 @default.
• W1994458105 hasConceptScore W1994458105C3020013744 @default.
• W1994458105 hasConceptScore W1994458105C3288061 @default.
• W1994458105 hasConceptScore W1994458105C32909587 @default.
• W1994458105 hasConceptScore W1994458105C62396407 @default.
• W1994458105 hasConceptScore W1994458105C97355855 @default.
• W1994458105 hasIssue "11" @default.
• W1994458105 hasLocation W19944581051 @default.
• W1994458105 hasOpenAccess W1994458105 @default.
• W1994458105 hasPrimaryLocation W19944581051 @default.
• W1994458105 hasRelatedWork W1947084865 @default.
• W1994458105 hasRelatedWork W1971369463 @default.
• W1994458105 hasRelatedWork W1994458105 @default.
• W1994458105 hasRelatedWork W2022854190 @default.

• next