Matches in SemOpenAlex for { <https://semopenalex.org/work/W1983409108> ?p ?o ?g. }
- W1983409108 endingPage "9726" @default.
- W1983409108 startingPage "9718" @default.
- W1983409108 abstract "We present a systematic study on the gas-phase hydrogen-bonded complexes formed between formic acid and hydroperoxyl radical, which has been carried out by using B3LYP and CCSD(T) theoretical approaches in connection with the 6-311+G(2df,2p) basis set. For all complexes we have employed the AIM theory by Bader and the NBO partition scheme by Weinhold to analyze the bonding features. We have found 17 stationary points, and 11 of them present a cyclic structure. Their computed stabilities vary from 0.3 to 11.3 kcal/mol, depending on several factors, such as involvement in the hydrogen bond interaction, the geometrical constraints, and the possible concurrence of further effects such as resonance-assisted hydrogen bonds or inductive effects. In addition, three stationary points correspond to transition structures involving a double proton-transfer process whose features are also analyzed." @default.
- W1983409108 created "2016-06-24" @default.
- W1983409108 creator A5062843718 @default.
- W1983409108 creator A5067761441 @default.
- W1983409108 date "2006-07-19" @default.
- W1983409108 modified "2023-10-16" @default.
- W1983409108 title "On the Gas Phase Hydrogen Bond Complexes between Formic Acid and Hydroperoxyl Radical. A Theoretical Study" @default.
- W1983409108 cites W1552852413 @default.
- W1983409108 cites W1963736718 @default.
- W1983409108 cites W1964415763 @default.
- W1983409108 cites W1968202500 @default.
- W1983409108 cites W1969169061 @default.
- W1983409108 cites W1971275758 @default.
- W1983409108 cites W1972352258 @default.
- W1983409108 cites W1978966918 @default.
- W1983409108 cites W1981551955 @default.
- W1983409108 cites W1985726278 @default.
- W1983409108 cites W1987482638 @default.
- W1983409108 cites W1991127835 @default.
- W1983409108 cites W1995440834 @default.
- W1983409108 cites W2007034691 @default.
- W1983409108 cites W2007622888 @default.
- W1983409108 cites W2008521491 @default.
- W1983409108 cites W2012458244 @default.
- W1983409108 cites W2013425907 @default.
- W1983409108 cites W2019333778 @default.
- W1983409108 cites W2024634181 @default.
- W1983409108 cites W2025297766 @default.
- W1983409108 cites W2028693420 @default.
- W1983409108 cites W2032248320 @default.
- W1983409108 cites W2032839609 @default.
- W1983409108 cites W2034024002 @default.
- W1983409108 cites W2034116133 @default.
- W1983409108 cites W2034265833 @default.
- W1983409108 cites W2038596857 @default.
- W1983409108 cites W2038767330 @default.
- W1983409108 cites W2047212413 @default.
- W1983409108 cites W2049281887 @default.
- W1983409108 cites W2050227711 @default.
- W1983409108 cites W2051469879 @default.
- W1983409108 cites W2054152954 @default.
- W1983409108 cites W2058027999 @default.
- W1983409108 cites W2065617094 @default.
- W1983409108 cites W2068530306 @default.
- W1983409108 cites W2073012658 @default.
- W1983409108 cites W2081759844 @default.
- W1983409108 cites W2082015186 @default.
- W1983409108 cites W2087462697 @default.
- W1983409108 cites W2089962804 @default.
- W1983409108 cites W2103739692 @default.
- W1983409108 cites W2109931506 @default.
- W1983409108 cites W2111576097 @default.
- W1983409108 cites W2112486621 @default.
- W1983409108 cites W2143981217 @default.
- W1983409108 cites W2144440342 @default.
- W1983409108 cites W2147304506 @default.
- W1983409108 cites W2148941593 @default.
- W1983409108 cites W2163844500 @default.
- W1983409108 cites W2952060555 @default.
- W1983409108 cites W4239399239 @default.
- W1983409108 cites W4300611374 @default.
- W1983409108 doi "https://doi.org/10.1021/jp060884u" @default.
- W1983409108 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16884204" @default.
- W1983409108 hasPublicationYear "2006" @default.
- W1983409108 type Work @default.
- W1983409108 sameAs 1983409108 @default.
- W1983409108 citedByCount "23" @default.
- W1983409108 countsByYear W19834091082013 @default.
- W1983409108 countsByYear W19834091082014 @default.
- W1983409108 countsByYear W19834091082018 @default.
- W1983409108 countsByYear W19834091082019 @default.
- W1983409108 countsByYear W19834091082020 @default.
- W1983409108 crossrefType "journal-article" @default.
- W1983409108 hasAuthorship W1983409108A5062843718 @default.
- W1983409108 hasAuthorship W1983409108A5067761441 @default.
- W1983409108 hasConcept C112887158 @default.
- W1983409108 hasConcept C121332964 @default.
- W1983409108 hasConcept C130188946 @default.
- W1983409108 hasConcept C139066938 @default.
- W1983409108 hasConcept C147597530 @default.
- W1983409108 hasConcept C147789679 @default.
- W1983409108 hasConcept C152365726 @default.
- W1983409108 hasConcept C178790620 @default.
- W1983409108 hasConcept C185592680 @default.
- W1983409108 hasConcept C2776722999 @default.
- W1983409108 hasConcept C2777379063 @default.
- W1983409108 hasConcept C3020013744 @default.
- W1983409108 hasConcept C32909587 @default.
- W1983409108 hasConcept C512968161 @default.
- W1983409108 hasConcept C54516573 @default.
- W1983409108 hasConcept C62520636 @default.
- W1983409108 hasConcept C65956243 @default.
- W1983409108 hasConceptScore W1983409108C112887158 @default.
- W1983409108 hasConceptScore W1983409108C121332964 @default.
- W1983409108 hasConceptScore W1983409108C130188946 @default.
- W1983409108 hasConceptScore W1983409108C139066938 @default.
- W1983409108 hasConceptScore W1983409108C147597530 @default.
- W1983409108 hasConceptScore W1983409108C147789679 @default.