FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2024887480> ?p ?o ?g. }

• W2024887480 endingPage "438" @default.
• W2024887480 startingPage "421" @default.
• W2024887480 abstract "The acidities of HNOx (where x=1–3) have been calculated in the gas phase and in solution by using high level ab initio molecular orbital theory. Coupled cluster (CCSD(T)) energies, extrapolated to the complete basis set (CBS) limit, were used to determine thermodynamic properties of the species in the gas phase, and the fully polarizable continuum model (FPCM) was used to calculate the effect of solvent on the energy changes. The calculated gas phase heats of formation in kcal mol−1 at 0 K, based on extrapolations through the aug-cc-pVQZ basis set, are: ΔHf(NO)=22.07 (calculated) vs. 21.46±0.04 (experimental); ΔHf(HNO)=26.39 (calculated) vs. 26.3±1 (experimental); ΔHf(NO2)=10.12 (calculated) vs. 8.59±0.2 (experimental); ΔHf(HONO2)=−29.87 (calculated) vs. −29.75±0.1 (experimental); ΔHf(HONO)=−15.79 (calculated) vs. −17.37±0.32 (experimental); ΔHf(HOONO)=−0.89 (calculated); ΔHf(NO2−)=−41.95 (calculated) vs. −43.8±0.2 (experimental); ΔHf(NO3−)=−70.76 (calculated) vs. −71.7±0.30 (experimental); and ΔHf(ONOO−)=−16.74 (calculated). The electron affinity of NO is calculated to be 0.62 kcal mol−1, based on extrapolations up through the aug-cc-pV5Z basis set, and falls within 0.02 kcal mol−1 of the experimental value. The corresponding heats of formation at 0 K in kcal mol−1 of the anions are: ΔHf(HNO)=26.93 (calculated); ΔHf(NO)=22.28 (calculated); ΔHf(NO−)=21.66 (calculated) vs. 20.86±0.16 (experimental). The calculated gas phase acidities of HNO, HONO, HOONO, and HONO2 are found to be in excellent agreement with experiment to within 1 kcal mol−1. Solvation calculations show that the free energy change for Ka in aqueous solution for HONO2, HONO, and HNO can be calculated within ∼2, 3, and 5 kcal mol−1 of experiment, respectively. However, the agreement for HCN (with an established pKa) and HOONO is much worse and the calculated results suggest that the effect of the directly interacting solvent shells around HCN and HOONO are quite different from those around HONO2, HONO, or HNO in terms of the solution phase acidity. Contrary to the view that HNO is an acid in aqueous solution, the pKa is estimated to be between 10 and 13 for HNO consistent with the latest experimental result. This suggests that the behavior of HNO in biological systems warrants further investigation as it is not an acid as has previously been accepted." @default.
• W2024887480 created "2016-06-24" @default.
• W2024887480 creator A5029553936 @default.
• W2024887480 creator A5037378495 @default.
• W2024887480 creator A5041794676 @default.
• W2024887480 creator A5089126712 @default.
• W2024887480 date "2003-07-01" @default.
• W2024887480 modified "2023-10-16" @default.
• W2024887480 title "The gas and solution phase acidities of HNO, HOONO, HONO, and HONO2" @default.
• W2024887480 cites W135372508 @default.
• W2024887480 cites W1821918060 @default.
• W2024887480 cites W1964796790 @default.
• W2024887480 cites W1966774068 @default.
• W2024887480 cites W1970372853 @default.
• W2024887480 cites W1975002236 @default.
• W2024887480 cites W1976828279 @default.
• W2024887480 cites W1985702861 @default.
• W2024887480 cites W1986780198 @default.
• W2024887480 cites W1988935242 @default.
• W2024887480 cites W1989392302 @default.
• W2024887480 cites W1989695975 @default.
• W2024887480 cites W1991171800 @default.
• W2024887480 cites W1993077801 @default.
• W2024887480 cites W1993963810 @default.
• W2024887480 cites W1996146424 @default.
• W2024887480 cites W1996846370 @default.
• W2024887480 cites W1997889401 @default.
• W2024887480 cites W1999248820 @default.
• W2024887480 cites W1999441551 @default.
• W2024887480 cites W1999447325 @default.
• W2024887480 cites W2002782616 @default.
• W2024887480 cites W2008156583 @default.
• W2024887480 cites W2009425169 @default.
• W2024887480 cites W2012027950 @default.
• W2024887480 cites W2012269894 @default.
• W2024887480 cites W2012458244 @default.
• W2024887480 cites W2019609809 @default.
• W2024887480 cites W2021395127 @default.
• W2024887480 cites W2021914341 @default.
• W2024887480 cites W2022162950 @default.
• W2024887480 cites W2022377100 @default.
• W2024887480 cites W2022563581 @default.
• W2024887480 cites W2022950330 @default.
• W2024887480 cites W2023807953 @default.
• W2024887480 cites W2026425756 @default.
• W2024887480 cites W2028324262 @default.
• W2024887480 cites W2029447024 @default.
• W2024887480 cites W2030367040 @default.
• W2024887480 cites W2035743979 @default.
• W2024887480 cites W2036645880 @default.
• W2024887480 cites W2037314131 @default.
• W2024887480 cites W2039113524 @default.
• W2024887480 cites W2039468332 @default.
• W2024887480 cites W2041345164 @default.
• W2024887480 cites W2041538922 @default.
• W2024887480 cites W2043071397 @default.
• W2024887480 cites W2044415114 @default.
• W2024887480 cites W2044940178 @default.
• W2024887480 cites W2046002177 @default.
• W2024887480 cites W2048362839 @default.
• W2024887480 cites W2054617244 @default.
• W2024887480 cites W2054730070 @default.
• W2024887480 cites W2054913058 @default.
• W2024887480 cites W2055337686 @default.
• W2024887480 cites W2056584805 @default.
• W2024887480 cites W2056802785 @default.
• W2024887480 cites W2057593738 @default.
• W2024887480 cites W2058137293 @default.
• W2024887480 cites W2060779939 @default.
• W2024887480 cites W2062606596 @default.
• W2024887480 cites W2069006374 @default.
• W2024887480 cites W2069779383 @default.
• W2024887480 cites W2072054201 @default.
• W2024887480 cites W2073708369 @default.
• W2024887480 cites W2073716631 @default.
• W2024887480 cites W2075250207 @default.
• W2024887480 cites W2077466344 @default.
• W2024887480 cites W2079265187 @default.
• W2024887480 cites W2080049088 @default.
• W2024887480 cites W2080730355 @default.
• W2024887480 cites W2081078817 @default.
• W2024887480 cites W2082369646 @default.
• W2024887480 cites W2082390572 @default.
• W2024887480 cites W2086456299 @default.
• W2024887480 cites W2087159789 @default.
• W2024887480 cites W2088738503 @default.
• W2024887480 cites W2090776158 @default.
• W2024887480 cites W2092145002 @default.
• W2024887480 cites W2092930273 @default.
• W2024887480 cites W2093929172 @default.
• W2024887480 cites W2109893157 @default.
• W2024887480 cites W2115813718 @default.
• W2024887480 cites W2135269755 @default.
• W2024887480 cites W2139491374 @default.
• W2024887480 cites W2160425716 @default.
• W2024887480 cites W2330516930 @default.
• W2024887480 cites W2500275890 @default.
• W2024887480 cites W2950369001 @default.

• next