Matches in SemOpenAlex for { <https://semopenalex.org/work/W1988844595> ?p ?o ?g. }
- W1988844595 endingPage "5073" @default.
- W1988844595 startingPage "5065" @default.
- W1988844595 abstract "The proton transfer mechanism in malonaldehyde has been investigated from the points of view of the topological analysis of the electron localization function and of the catastrophe theory. The calculations were carried out at the B3LYP hybrid functional level with the ccp-VTZ basis set. Complementary calculations were performed at the HF, MP2, BLYP, and B3LYP levels with the STO-3G, 6-31G, and 6-31G** basis sets in order to discuss the stability of the method. The mechanism of the reaction does not involve any reorganization of the skeleton: it is localized in the hydrogen bond region and involves three chemical structures corresponding to the reactant, the transition state, and the product. It is shown that the proton detachment is in fact the covalent breaking of the OH bond, and by symmetry its attachment on the other oxygen is also a covalent process. The analysis of the catastrophe shows that the reaction is driven by two active coordinates related to the OH and OO distance and provides a method for the determination of the limiting paths." @default.
- W1988844595 created "2016-06-24" @default.
- W1988844595 creator A5027151342 @default.
- W1988844595 creator A5028322503 @default.
- W1988844595 creator A5065136282 @default.
- W1988844595 creator A5087158365 @default.
- W1988844595 date "1998-06-01" @default.
- W1988844595 modified "2023-10-10" @default.
- W1988844595 title "How Malonaldehyde Bonds Change during Proton Transfer" @default.
- W1988844595 cites W1523142753 @default.
- W1988844595 cites W1650728208 @default.
- W1988844595 cites W1968532525 @default.
- W1988844595 cites W1975291195 @default.
- W1988844595 cites W1977789446 @default.
- W1988844595 cites W1980815367 @default.
- W1988844595 cites W1981353089 @default.
- W1988844595 cites W1984614201 @default.
- W1988844595 cites W1993077801 @default.
- W1988844595 cites W1993383767 @default.
- W1988844595 cites W2000872531 @default.
- W1988844595 cites W2006787354 @default.
- W1988844595 cites W2012689397 @default.
- W1988844595 cites W2014332300 @default.
- W1988844595 cites W2015115007 @default.
- W1988844595 cites W2016321311 @default.
- W1988844595 cites W2016584020 @default.
- W1988844595 cites W2017488020 @default.
- W1988844595 cites W2019368385 @default.
- W1988844595 cites W2023271753 @default.
- W1988844595 cites W2023784869 @default.
- W1988844595 cites W2026975368 @default.
- W1988844595 cites W2032440360 @default.
- W1988844595 cites W2038583777 @default.
- W1988844595 cites W2042944554 @default.
- W1988844595 cites W2046412723 @default.
- W1988844595 cites W2048301286 @default.
- W1988844595 cites W2051462844 @default.
- W1988844595 cites W2051607235 @default.
- W1988844595 cites W2053597470 @default.
- W1988844595 cites W2056700384 @default.
- W1988844595 cites W2058363175 @default.
- W1988844595 cites W2063087071 @default.
- W1988844595 cites W2063146320 @default.
- W1988844595 cites W2063592080 @default.
- W1988844595 cites W2067879578 @default.
- W1988844595 cites W2069006374 @default.
- W1988844595 cites W2070091923 @default.
- W1988844595 cites W2074190083 @default.
- W1988844595 cites W2081266888 @default.
- W1988844595 cites W2082070801 @default.
- W1988844595 cites W2082624506 @default.
- W1988844595 cites W2089079476 @default.
- W1988844595 cites W2090175796 @default.
- W1988844595 cites W2090765455 @default.
- W1988844595 cites W2093914988 @default.
- W1988844595 cites W2143981217 @default.
- W1988844595 cites W2150301726 @default.
- W1988844595 cites W2150379209 @default.
- W1988844595 cites W2155722532 @default.
- W1988844595 cites W2312564261 @default.
- W1988844595 cites W2314342777 @default.
- W1988844595 cites W2949350447 @default.
- W1988844595 cites W2949913046 @default.
- W1988844595 cites W2998313242 @default.
- W1988844595 cites W3023721614 @default.
- W1988844595 cites W4234501098 @default.
- W1988844595 cites W55032772 @default.
- W1988844595 doi "https://doi.org/10.1021/jp9734282" @default.
- W1988844595 hasPublicationYear "1998" @default.
- W1988844595 type Work @default.
- W1988844595 sameAs 1988844595 @default.
- W1988844595 citedByCount "85" @default.
- W1988844595 countsByYear W19888445952013 @default.
- W1988844595 countsByYear W19888445952014 @default.
- W1988844595 countsByYear W19888445952015 @default.
- W1988844595 countsByYear W19888445952016 @default.
- W1988844595 countsByYear W19888445952017 @default.
- W1988844595 countsByYear W19888445952018 @default.
- W1988844595 countsByYear W19888445952019 @default.
- W1988844595 countsByYear W19888445952020 @default.
- W1988844595 countsByYear W19888445952021 @default.
- W1988844595 countsByYear W19888445952022 @default.
- W1988844595 countsByYear W19888445952023 @default.
- W1988844595 crossrefType "journal-article" @default.
- W1988844595 hasAuthorship W1988844595A5027151342 @default.
- W1988844595 hasAuthorship W1988844595A5028322503 @default.
- W1988844595 hasAuthorship W1988844595A5065136282 @default.
- W1988844595 hasAuthorship W1988844595A5087158365 @default.
- W1988844595 hasBestOaLocation W19888445952 @default.
- W1988844595 hasConcept C112887158 @default.
- W1988844595 hasConcept C121332964 @default.
- W1988844595 hasConcept C123669783 @default.
- W1988844595 hasConcept C12426560 @default.
- W1988844595 hasConcept C127413603 @default.
- W1988844595 hasConcept C147120987 @default.
- W1988844595 hasConcept C147597530 @default.
- W1988844595 hasConcept C152365726 @default.
- W1988844595 hasConcept C159467904 @default.