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- W2070036247 endingPage "6272" @default.
- W2070036247 startingPage "6263" @default.
- W2070036247 abstract "The knowledge of C−COOH homolytic bond dissociation enthalpies (BDEs) is of great importance in understanding various chemical and biochemical processes involving the decarboxylation reaction. In the present study, the density functional theory (DFT method), B3P86/6-311+ +G(2df,2p)//B3LYP/6-31+G(d), is found to be reliable to predict the C−COOH BDE of various structurally unrelated carboxylic acids. The mean absolute deviation (MAD) and root-mean-square deviation (rmsd) of this optimal method are equal to 2.0 and 2.5 kcal/mol, respectively. With the authorized theoretical protocol in hand, an extensive C−COOH BDE scale containing over 100 carboxylic acids has been established. The availability of this body of data enabled a detailed investigation of remote substituent effect on four types of carboxylic acids, including para-substituted benzoic acid, β-substituted cis-propenoic acid, β-substituted trans-propenoic acid, and substituted propiolic acid. Also with the C−COOH BDE data obtained in this work, an excellent linear relationship has been found between the C−COOH BDE of carboxylic acids and the C−H BDE of their hydrocarbon analogues. After comparing the energy barrier of the Pd-catalyzed decarboxylation reaction (ΔGdecarboxylation‡) with the related C−COOH BDE, a negative correlation between the ΔGdecarboxylation‡ and the C−COOH BDE was found." @default.
- W2070036247 created "2016-06-24" @default.
- W2070036247 creator A5002258549 @default.
- W2070036247 creator A5002963148 @default.
- W2070036247 creator A5024489906 @default.
- W2070036247 creator A5053279439 @default.
- W2070036247 date "2010-05-07" @default.
- W2070036247 modified "2023-09-27" @default.
- W2070036247 title "A Theoretical Study on C−COOH Homolytic Bond Dissociation Enthalpies" @default.
- W2070036247 cites W1853461391 @default.
- W2070036247 cites W193764218 @default.
- W2070036247 cites W1953743184 @default.
- W2070036247 cites W1965737335 @default.
- W2070036247 cites W1972516782 @default.
- W2070036247 cites W1973253832 @default.
- W2070036247 cites W1976208969 @default.
- W2070036247 cites W1976284152 @default.
- W2070036247 cites W1977361938 @default.
- W2070036247 cites W1978319709 @default.
- W2070036247 cites W1978453901 @default.
- W2070036247 cites W1981674057 @default.
- W2070036247 cites W1983643038 @default.
- W2070036247 cites W1984834202 @default.
- W2070036247 cites W1988445101 @default.
- W2070036247 cites W1990007320 @default.
- W2070036247 cites W1991168697 @default.
- W2070036247 cites W1994554448 @default.
- W2070036247 cites W1994573817 @default.
- W2070036247 cites W1995316658 @default.
- W2070036247 cites W1996747602 @default.
- W2070036247 cites W1997355598 @default.
- W2070036247 cites W1997374419 @default.
- W2070036247 cites W2003648847 @default.
- W2070036247 cites W2003883444 @default.
- W2070036247 cites W2004333877 @default.
- W2070036247 cites W2006695659 @default.
- W2070036247 cites W2007202750 @default.
- W2070036247 cites W2008811941 @default.
- W2070036247 cites W2011814833 @default.
- W2070036247 cites W2012982996 @default.
- W2070036247 cites W2013701675 @default.
- W2070036247 cites W2013936329 @default.
- W2070036247 cites W2014945768 @default.
- W2070036247 cites W2015550201 @default.
- W2070036247 cites W2016602084 @default.
- W2070036247 cites W2018031276 @default.
- W2070036247 cites W2021990212 @default.
- W2070036247 cites W2025231827 @default.
- W2070036247 cites W2025389736 @default.
- W2070036247 cites W2028786996 @default.
- W2070036247 cites W2031079978 @default.
- W2070036247 cites W2033598378 @default.
- W2070036247 cites W2036117021 @default.
- W2070036247 cites W2036324186 @default.
- W2070036247 cites W2038767330 @default.
- W2070036247 cites W2040195084 @default.
- W2070036247 cites W2040765003 @default.
- W2070036247 cites W2041126000 @default.
- W2070036247 cites W2045063489 @default.
- W2070036247 cites W2045588648 @default.
- W2070036247 cites W2048604635 @default.
- W2070036247 cites W2049943972 @default.
- W2070036247 cites W2050809859 @default.
- W2070036247 cites W2052099987 @default.
- W2070036247 cites W2052978604 @default.
- W2070036247 cites W2053372029 @default.
- W2070036247 cites W2054037872 @default.
- W2070036247 cites W2057889753 @default.
- W2070036247 cites W2058676923 @default.
- W2070036247 cites W2062897394 @default.
- W2070036247 cites W2062994688 @default.
- W2070036247 cites W2063817619 @default.
- W2070036247 cites W2065214872 @default.
- W2070036247 cites W2066266850 @default.
- W2070036247 cites W2066584524 @default.
- W2070036247 cites W2066880800 @default.
- W2070036247 cites W2068355842 @default.
- W2070036247 cites W2068630951 @default.
- W2070036247 cites W2073125741 @default.
- W2070036247 cites W2075711588 @default.
- W2070036247 cites W2075730114 @default.
- W2070036247 cites W2076646674 @default.
- W2070036247 cites W2078192248 @default.
- W2070036247 cites W2078649347 @default.
- W2070036247 cites W2080528751 @default.
- W2070036247 cites W2081562114 @default.
- W2070036247 cites W2082232853 @default.
- W2070036247 cites W2083126340 @default.
- W2070036247 cites W2083467594 @default.
- W2070036247 cites W2084356978 @default.
- W2070036247 cites W2087235672 @default.
- W2070036247 cites W2087251701 @default.
- W2070036247 cites W2087865210 @default.
- W2070036247 cites W2089899300 @default.
- W2070036247 cites W2094903353 @default.
- W2070036247 cites W2102765693 @default.
- W2070036247 cites W2105260974 @default.
- W2070036247 cites W2105722596 @default.