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- W4383041043 startingPage "19481" @default.
- W4383041043 abstract "Cycloparaphenylenes (CPPs) exhibit selective host capabilities, featuring the ability to incorporate smaller CPPs to form double-walled host-guest complexes. Moreover, CPPs can also be stabilized by global aromaticity under twofold oxidation or reduction, involving electronic conjugation along with the overall structural backbone. Herein we explore the structural modifications, bonding, electron delocalization and magnetic properties of doubly reduced double-walled CPP complexes with DFT methods, in the isolated and aggregate [n + 5]CPP⊃[n]CPP2- (n = 5-8) species. Our results show that the hosts undergo structural, bonding and delocalization deformations towards quinoidal configurations and exhibit global long-ranged shielding cones similar to global aromatic free dianionic CPPs, accounting for charge delocalization on the outer nanohoops, whereas the guests preserve local aromatic benzenoid configurations, resulting in global and local aromatic circuits within the host-guest aggregate. This observation suggests that in multi-layered related species electronic delocalization will be retained at the outer structural surface. The aromaticity of the hosts is manifested in the strong upfield shifts of the guests 1H-NMR signals. Hence, CPP complexes can be extended to doubly reduced species stabilized by global host aromaticity expanding our understanding of doubled-walled nanotubes at the nanoscale regime." @default.
- W4383041043 created "2023-07-04" @default.
- W4383041043 creator A5010883295 @default.
- W4383041043 creator A5043587212 @default.
- W4383041043 creator A5090569248 @default.
- W4383041043 date "2023-01-01" @default.
- W4383041043 modified "2023-10-18" @default.
- W4383041043 title "Charge delocalization and aromaticity of doubly reduced double-walled carbon nanohoops" @default.
- W4383041043 cites W1963885780 @default.
- W4383041043 cites W1964517560 @default.
- W4383041043 cites W1973393128 @default.
- W4383041043 cites W1974186810 @default.
- W4383041043 cites W1976822711 @default.
- W4383041043 cites W1981341446 @default.
- W4383041043 cites W1981368803 @default.
- W4383041043 cites W1991061109 @default.
- W4383041043 cites W2000348939 @default.
- W4383041043 cites W2000872531 @default.
- W4383041043 cites W2002454079 @default.
- W4383041043 cites W2004549606 @default.
- W4383041043 cites W2008885737 @default.
- W4383041043 cites W2018934637 @default.
- W4383041043 cites W2019705564 @default.
- W4383041043 cites W2029667189 @default.
- W4383041043 cites W2030058915 @default.
- W4383041043 cites W2032170198 @default.
- W4383041043 cites W2034604112 @default.
- W4383041043 cites W2040892355 @default.
- W4383041043 cites W2053248916 @default.
- W4383041043 cites W2059019843 @default.
- W4383041043 cites W2062092637 @default.
- W4383041043 cites W2065066384 @default.
- W4383041043 cites W2070910610 @default.
- W4383041043 cites W2074053129 @default.
- W4383041043 cites W2085189638 @default.
- W4383041043 cites W2096747776 @default.
- W4383041043 cites W2098356602 @default.
- W4383041043 cites W2101535935 @default.
- W4383041043 cites W2111754391 @default.
- W4383041043 cites W2112850441 @default.
- W4383041043 cites W2117813821 @default.
- W4383041043 cites W2123302127 @default.
- W4383041043 cites W2124586267 @default.
- W4383041043 cites W2132525235 @default.
- W4383041043 cites W2141255824 @default.
- W4383041043 cites W2150345533 @default.
- W4383041043 cites W2151171601 @default.
- W4383041043 cites W2162352547 @default.
- W4383041043 cites W2162806030 @default.
- W4383041043 cites W2163457381 @default.
- W4383041043 cites W2164670690 @default.
- W4383041043 cites W2222040778 @default.
- W4383041043 cites W2275289093 @default.
- W4383041043 cites W2285540413 @default.
- W4383041043 cites W2313677087 @default.
- W4383041043 cites W2314074918 @default.
- W4383041043 cites W2317134831 @default.
- W4383041043 cites W2318930718 @default.
- W4383041043 cites W2319931114 @default.
- W4383041043 cites W2328895888 @default.
- W4383041043 cites W2330084287 @default.
- W4383041043 cites W2335507237 @default.
- W4383041043 cites W2349906951 @default.
- W4383041043 cites W2540293581 @default.
- W4383041043 cites W2582434740 @default.
- W4383041043 cites W2599741560 @default.
- W4383041043 cites W2606506194 @default.
- W4383041043 cites W2624463518 @default.
- W4383041043 cites W2747584487 @default.
- W4383041043 cites W2766320521 @default.
- W4383041043 cites W2770387357 @default.
- W4383041043 cites W2782099536 @default.
- W4383041043 cites W2803243706 @default.
- W4383041043 cites W2809871671 @default.
- W4383041043 cites W2890767538 @default.
- W4383041043 cites W2891559203 @default.
- W4383041043 cites W2915780081 @default.
- W4383041043 cites W2917709931 @default.
- W4383041043 cites W2950164284 @default.
- W4383041043 cites W2980045025 @default.
- W4383041043 cites W2982411359 @default.
- W4383041043 cites W3043891847 @default.
- W4383041043 cites W3048494272 @default.
- W4383041043 cites W3083752855 @default.
- W4383041043 cites W3118900937 @default.
- W4383041043 cites W3125278465 @default.
- W4383041043 cites W3131204891 @default.
- W4383041043 cites W3157893757 @default.
- W4383041043 cites W3167205656 @default.
- W4383041043 cites W3193538112 @default.
- W4383041043 cites W3193608932 @default.
- W4383041043 cites W4212930429 @default.
- W4383041043 cites W4220995040 @default.
- W4383041043 cites W4232606564 @default.
- W4383041043 cites W4235508105 @default.
- W4383041043 cites W4280635524 @default.
- W4383041043 cites W4307502483 @default.
- W4383041043 cites W4319868653 @default.