Matches in SemOpenAlex for { <https://semopenalex.org/work/W2079359529> ?p ?o ?g. }
Showing items 1 to 84 of
84
with 100 items per page.
- W2079359529 abstract "The structures of the conformers for 1,3-di-t-butyl-2,4-dinitro-tetramethoxysulfonylcalix[4]arene (1) and 1,2-di-t-butyl-3,4-dinitro-tetramethoxysulfonylcalix[4]arene (2) were optimized using DFT BLYP and mPW1PW91/6-31G(d,p) (hybrid HF-DF) calculation methods. We have analyzed the total electronic and Gibbs free energies and the differences between the various conformations (cone, partial-cone (PC), 1,2-alternate, and 1,3-alternate) of 1 and 2. For both compounds, the 1,3-alternate (1,3-A) conformers were calculated to be the most stable, which correlate very well with the experimental results. The orderings of the relative stability of 1 and 2 that resulted from the mPW1PW91/6-31G(d,p) calculations are the following: 1: 1,3-A (syn) > PC (syn) > PC (anti) > 1,2-A (anti) > CONE (syn); 2: 1,3-A (anti) > PC (anti) > PC (syn) > 1,2-A (anti) > 1,2-A (syn) > CONE (syn). The BLYP/6-31G(d) calculated IR spectra of the most stable 1,3-A conformers of 1 and 2 are compared." @default.
- W2079359529 created "2016-06-24" @default.
- W2079359529 creator A5078314427 @default.
- W2079359529 date "2011-01-20" @default.
- W2079359529 modified "2023-09-25" @default.
- W2079359529 title "mPW1PW91 Conformational Study of Di-t-butyl-dinitro-tetramethoxysulfonylcalix[4]arene" @default.
- W2079359529 cites W1974958677 @default.
- W2079359529 cites W1981133735 @default.
- W2079359529 cites W1981451973 @default.
- W2079359529 cites W1989845448 @default.
- W2079359529 cites W1994749180 @default.
- W2079359529 cites W2009968393 @default.
- W2079359529 cites W2014000422 @default.
- W2079359529 cites W2018364022 @default.
- W2079359529 cites W2031010691 @default.
- W2079359529 cites W2037489433 @default.
- W2079359529 cites W2045658836 @default.
- W2079359529 cites W2049455949 @default.
- W2079359529 cites W2061404199 @default.
- W2079359529 cites W2068165264 @default.
- W2079359529 cites W2076027778 @default.
- W2079359529 cites W2077911241 @default.
- W2079359529 cites W2082917109 @default.
- W2079359529 cites W208640900 @default.
- W2079359529 cites W2097047680 @default.
- W2079359529 cites W2108956452 @default.
- W2079359529 cites W2128730508 @default.
- W2079359529 cites W242241342 @default.
- W2079359529 cites W2949321721 @default.
- W2079359529 cites W2949341939 @default.
- W2079359529 cites W2996441161 @default.
- W2079359529 doi "https://doi.org/10.5012/bkcs.2011.32.1.100" @default.
- W2079359529 hasPublicationYear "2011" @default.
- W2079359529 type Work @default.
- W2079359529 sameAs 2079359529 @default.
- W2079359529 citedByCount "1" @default.
- W2079359529 countsByYear W20793595292017 @default.
- W2079359529 crossrefType "journal-article" @default.
- W2079359529 hasAuthorship W2079359529A5078314427 @default.
- W2079359529 hasConcept C121332964 @default.
- W2079359529 hasConcept C146477669 @default.
- W2079359529 hasConcept C178790620 @default.
- W2079359529 hasConcept C185592680 @default.
- W2079359529 hasConcept C18705241 @default.
- W2079359529 hasConcept C32909587 @default.
- W2079359529 hasConcept C71240020 @default.
- W2079359529 hasConcept C8010536 @default.
- W2079359529 hasConcept C97355855 @default.
- W2079359529 hasConceptScore W2079359529C121332964 @default.
- W2079359529 hasConceptScore W2079359529C146477669 @default.
- W2079359529 hasConceptScore W2079359529C178790620 @default.
- W2079359529 hasConceptScore W2079359529C185592680 @default.
- W2079359529 hasConceptScore W2079359529C18705241 @default.
- W2079359529 hasConceptScore W2079359529C32909587 @default.
- W2079359529 hasConceptScore W2079359529C71240020 @default.
- W2079359529 hasConceptScore W2079359529C8010536 @default.
- W2079359529 hasConceptScore W2079359529C97355855 @default.
- W2079359529 hasLocation W20793595291 @default.
- W2079359529 hasOpenAccess W2079359529 @default.
- W2079359529 hasPrimaryLocation W20793595291 @default.
- W2079359529 hasRelatedWork W1966602351 @default.
- W2079359529 hasRelatedWork W1973237431 @default.
- W2079359529 hasRelatedWork W1981323593 @default.
- W2079359529 hasRelatedWork W1997969855 @default.
- W2079359529 hasRelatedWork W2010567375 @default.
- W2079359529 hasRelatedWork W2015423092 @default.
- W2079359529 hasRelatedWork W2047173928 @default.
- W2079359529 hasRelatedWork W2050742371 @default.
- W2079359529 hasRelatedWork W2059887754 @default.
- W2079359529 hasRelatedWork W2066536415 @default.
- W2079359529 hasRelatedWork W2081432822 @default.
- W2079359529 hasRelatedWork W2090733553 @default.
- W2079359529 hasRelatedWork W2618017790 @default.
- W2079359529 hasRelatedWork W2774686877 @default.
- W2079359529 hasRelatedWork W2800821303 @default.
- W2079359529 hasRelatedWork W2952676275 @default.
- W2079359529 hasRelatedWork W3083970380 @default.
- W2079359529 hasRelatedWork W3103705916 @default.
- W2079359529 hasRelatedWork W2187861061 @default.
- W2079359529 hasRelatedWork W2985788911 @default.
- W2079359529 isParatext "false" @default.
- W2079359529 isRetracted "false" @default.
- W2079359529 magId "2079359529" @default.
- W2079359529 workType "article" @default.