Matches in SemOpenAlex for { <https://semopenalex.org/work/W2015176503> ?p ?o ?g. }
Showing items 1 to 81 of
81
with 100 items per page.
- W2015176503 endingPage "32" @default.
- W2015176503 startingPage "25" @default.
- W2015176503 abstract "Abstract We employed ab initio quantum mechanical techniques, such as HF, MP2, and QCISD methods, to explore the conformational spaces of fluoromethyl formate and difluoromethyl formate, HC(O)OCH 3 − n F n ( n =1,2). Three potential energy minima, two with the syn and one with the anti configuration, were located for fluoromethyl formate, while four potential energy minima, two with the syn and the other two with the anti configuration, were located for difluoromethyl formate. In addition, we characterized several rotational transition states for the rotation of the C–O single bond adjacent to the carbonyl group or that adjacent to the fluoro-substituted methyl group. The results of the energy evaluations of the rotational stationary points suggest that the syn / anti energy difference, as well as the barrier height to the syn / anti interconversion, tends to decrease monotonously on going from methyl formate to trifluoromethyl formate, via fluoromethyl formate and difluoromethyl formate." @default.
- W2015176503 created "2016-06-24" @default.
- W2015176503 creator A5025567523 @default.
- W2015176503 creator A5037255570 @default.
- W2015176503 creator A5045859161 @default.
- W2015176503 creator A5073923189 @default.
- W2015176503 date "2004-03-01" @default.
- W2015176503 modified "2023-09-23" @default.
- W2015176503 title "Ab initio conformational analysis of fluoromethyl formate and difluoromethyl formate" @default.
- W2015176503 cites W1965737335 @default.
- W2015176503 cites W1968384755 @default.
- W2015176503 cites W1971150147 @default.
- W2015176503 cites W1977012521 @default.
- W2015176503 cites W1984556720 @default.
- W2015176503 cites W1987751859 @default.
- W2015176503 cites W1998725642 @default.
- W2015176503 cites W1999975482 @default.
- W2015176503 cites W2007376047 @default.
- W2015176503 cites W2012978610 @default.
- W2015176503 cites W2031856796 @default.
- W2015176503 cites W2034815131 @default.
- W2015176503 cites W2035540682 @default.
- W2015176503 cites W2040811119 @default.
- W2015176503 cites W2042817687 @default.
- W2015176503 cites W2044015855 @default.
- W2015176503 cites W2044940178 @default.
- W2015176503 cites W2056638475 @default.
- W2015176503 cites W2068927444 @default.
- W2015176503 cites W2069006374 @default.
- W2015176503 cites W2071426307 @default.
- W2015176503 cites W2072091552 @default.
- W2015176503 cites W2089999713 @default.
- W2015176503 cites W2130273043 @default.
- W2015176503 cites W2144068240 @default.
- W2015176503 cites W2158610507 @default.
- W2015176503 cites W2315824375 @default.
- W2015176503 cites W2319419128 @default.
- W2015176503 cites W3156487937 @default.
- W2015176503 doi "https://doi.org/10.1016/j.chemphys.2003.12.005" @default.
- W2015176503 hasPublicationYear "2004" @default.
- W2015176503 type Work @default.
- W2015176503 sameAs 2015176503 @default.
- W2015176503 citedByCount "2" @default.
- W2015176503 crossrefType "journal-article" @default.
- W2015176503 hasAuthorship W2015176503A5025567523 @default.
- W2015176503 hasAuthorship W2015176503A5037255570 @default.
- W2015176503 hasAuthorship W2015176503A5045859161 @default.
- W2015176503 hasAuthorship W2015176503A5073923189 @default.
- W2015176503 hasConcept C147597530 @default.
- W2015176503 hasConcept C161790260 @default.
- W2015176503 hasConcept C178790620 @default.
- W2015176503 hasConcept C185592680 @default.
- W2015176503 hasConcept C2780178953 @default.
- W2015176503 hasConcept C2781442258 @default.
- W2015176503 hasConceptScore W2015176503C147597530 @default.
- W2015176503 hasConceptScore W2015176503C161790260 @default.
- W2015176503 hasConceptScore W2015176503C178790620 @default.
- W2015176503 hasConceptScore W2015176503C185592680 @default.
- W2015176503 hasConceptScore W2015176503C2780178953 @default.
- W2015176503 hasConceptScore W2015176503C2781442258 @default.
- W2015176503 hasIssue "1" @default.
- W2015176503 hasLocation W20151765031 @default.
- W2015176503 hasOpenAccess W2015176503 @default.
- W2015176503 hasPrimaryLocation W20151765031 @default.
- W2015176503 hasRelatedWork W1964251783 @default.
- W2015176503 hasRelatedWork W1972858491 @default.
- W2015176503 hasRelatedWork W1984556720 @default.
- W2015176503 hasRelatedWork W1987542471 @default.
- W2015176503 hasRelatedWork W1991738041 @default.
- W2015176503 hasRelatedWork W2018669317 @default.
- W2015176503 hasRelatedWork W2052725305 @default.
- W2015176503 hasRelatedWork W2089648174 @default.
- W2015176503 hasRelatedWork W2164152540 @default.
- W2015176503 hasRelatedWork W2951375394 @default.
- W2015176503 hasVolume "299" @default.
- W2015176503 isParatext "false" @default.
- W2015176503 isRetracted "false" @default.
- W2015176503 magId "2015176503" @default.
- W2015176503 workType "article" @default.