FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2332320490> ?p ?o ?g. }

• W2332320490 endingPage "10543" @default.
• W2332320490 startingPage "10534" @default.
• W2332320490 abstract "Side chain flexibility in perfluorosulfonic acid (PFSA) ionomers has been explored through ab initio electronic structure calculations. Three different PFSA side chain fragments were considered with a CF3CFCF3 backbone representation: Nafion (−OCF2CF(CF3)O(CF2)2SO3H), Aquivion or the short side chain (SSC) (−O(CF2)2SO3H), and the 3M PFSA (−O(CF2)4SO3H). Rotational potential energy surfaces for each bond along the length of the side chains were obtained using density functional theory with the B3LYP and the dispersion-corrected B97D functionals with and without the inclusion of a solvation model. Solvent effects were found to have minimal effect on bond rotations close to the tetrafluoroethylene backbone but had greater impact near the terminal sulfonic acid group. The carbon–sulfur bond was found to be the most flexible portion of the side chain in each of the fragments which was further enhanced with the inclusion of the solvent. Complete rotation about either the O–CF2 or CF–O bond in the Nafion side chain resulted in fairly high energetic barriers, but significant portions of these rotational surfaces had energetic penalties less than 1.5 kcal/mol indicating substantial conformational freedom. Fully extended and folded conformations of the Nafion side chain exhibit considerable contraction in side chain end-to-end distance and were observed to be nearly isoenergetic using B3LYP, but the folded structures with the ether oxygen atoms in gauche conformations were ∼1.5 kcal/mol lower in energy using B97D. Below the second ether linkage of the Nafion side chain, the rotational potential energy profiles were identical to that determined for the SSC side chain. The 3M side chain was generally found to be the most rigid with barriers for complete rotation about the central carbon–carbon bonds of approximately 7 kcal/mol. These results indicate that minor differences in side chain length and chemistry may have a pronounced effect on the rotational potential energy surfaces, particularly those involving rotation about different carbon–carbon bonds with distinctly different character." @default.
• W2332320490 created "2016-06-24" @default.
• W2332320490 creator A5085918819 @default.
• W2332320490 creator A5089160653 @default.
• W2332320490 date "2013-09-27" @default.
• W2332320490 modified "2023-09-30" @default.
• W2332320490 title "Side Chain Flexibility in Perfluorosulfonic Acid Ionomers: An ab Initio Study" @default.
• W2332320490 cites W167032675 @default.
• W2332320490 cites W1970615135 @default.
• W2332320490 cites W1971275758 @default.
• W2332320490 cites W1975708211 @default.
• W2332320490 cites W1976507998 @default.
• W2332320490 cites W1982356449 @default.
• W2332320490 cites W2006711992 @default.
• W2332320490 cites W2009592144 @default.
• W2332320490 cites W2011632219 @default.
• W2332320490 cites W2015110366 @default.
• W2332320490 cites W2016938234 @default.
• W2332320490 cites W2017851488 @default.
• W2332320490 cites W2018026336 @default.
• W2332320490 cites W2021868877 @default.
• W2332320490 cites W2023271753 @default.
• W2332320490 cites W2025346738 @default.
• W2332320490 cites W2029961407 @default.
• W2332320490 cites W2044591029 @default.
• W2332320490 cites W2046412723 @default.
• W2332320490 cites W2048366481 @default.
• W2332320490 cites W2049996223 @default.
• W2332320490 cites W2058363175 @default.
• W2332320490 cites W2063382911 @default.
• W2332320490 cites W2065189559 @default.
• W2332320490 cites W2065361199 @default.
• W2332320490 cites W2069220317 @default.
• W2332320490 cites W2070556110 @default.
• W2332320490 cites W2071465171 @default.
• W2332320490 cites W2077922743 @default.
• W2332320490 cites W2078904674 @default.
• W2332320490 cites W2091158549 @default.
• W2332320490 cites W2092801384 @default.
• W2332320490 cites W2094642658 @default.
• W2332320490 cites W2095195627 @default.
• W2332320490 cites W2096701335 @default.
• W2332320490 cites W2106453906 @default.
• W2332320490 cites W2106810694 @default.
• W2332320490 cites W2129375929 @default.
• W2332320490 cites W2133524519 @default.
• W2332320490 cites W2143443629 @default.
• W2332320490 cites W2143981217 @default.
• W2332320490 cites W2152371809 @default.
• W2332320490 cites W2156626555 @default.
• W2332320490 cites W2164318957 @default.
• W2332320490 cites W2168138313 @default.
• W2332320490 cites W2169398350 @default.
• W2332320490 cites W2323237942 @default.
• W2332320490 cites W3023208512 @default.
• W2332320490 cites W4241051754 @default.
• W2332320490 cites W4243243687 @default.
• W2332320490 cites W4376595461 @default.
• W2332320490 cites W4378639049 @default.
• W2332320490 cites W83852076 @default.
• W2332320490 doi "https://doi.org/10.1021/jp407568d" @default.
• W2332320490 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24041417" @default.
• W2332320490 hasPublicationYear "2013" @default.
• W2332320490 type Work @default.
• W2332320490 sameAs 2332320490 @default.
• W2332320490 citedByCount "11" @default.
• W2332320490 countsByYear W23323204902016 @default.
• W2332320490 countsByYear W23323204902020 @default.
• W2332320490 countsByYear W23323204902022 @default.
• W2332320490 countsByYear W23323204902023 @default.
• W2332320490 crossrefType "journal-article" @default.
• W2332320490 hasAuthorship W2332320490A5085918819 @default.
• W2332320490 hasAuthorship W2332320490A5089160653 @default.
• W2332320490 hasConcept C147597530 @default.
• W2332320490 hasConcept C147789679 @default.
• W2332320490 hasConcept C148093993 @default.
• W2332320490 hasConcept C152365726 @default.
• W2332320490 hasConcept C17525397 @default.
• W2332320490 hasConcept C178790620 @default.
• W2332320490 hasConcept C185592680 @default.
• W2332320490 hasConcept C204921945 @default.
• W2332320490 hasConcept C2778665636 @default.
• W2332320490 hasConcept C2780407432 @default.
• W2332320490 hasConcept C2780471494 @default.
• W2332320490 hasConcept C2781442258 @default.
• W2332320490 hasConcept C521977710 @default.
• W2332320490 hasConcept C52859227 @default.
• W2332320490 hasConcept C8010536 @default.
• W2332320490 hasConceptScore W2332320490C147597530 @default.
• W2332320490 hasConceptScore W2332320490C147789679 @default.
• W2332320490 hasConceptScore W2332320490C148093993 @default.
• W2332320490 hasConceptScore W2332320490C152365726 @default.
• W2332320490 hasConceptScore W2332320490C17525397 @default.
• W2332320490 hasConceptScore W2332320490C178790620 @default.
• W2332320490 hasConceptScore W2332320490C185592680 @default.
• W2332320490 hasConceptScore W2332320490C204921945 @default.
• W2332320490 hasConceptScore W2332320490C2778665636 @default.
• W2332320490 hasConceptScore W2332320490C2780407432 @default.

• next