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Conformational effects on the s-electron delocalization in oligosilanes are addressed by Hartree-Fock and time-dependent density functional theory calculations (B3LYP,6 -311G**) at MP2 optimizedg eometries of permethylated uniformly helical linear oligosilanes (all-w-Si n R 2n + 2 )u p to n = 16 and forb ackboned ihedral angles w = 55-1808.T he extent of s delocalization is judged by the partition ratio of the highest occupiedm olecular orbital and is reflected in the dependence of its shape and energy and of UV absorption spectra on n. The results agree with knowns pectra of all-transoid loose-helix conformers (all-[AE 165]-Si n Me 2n + 2 )a nd revealatransition at w % 908 from the "s-delocalized" limit at w = 1808 toward and closetot he physically non-realizable "s-localized" tight-helix limit w = 0w ith entirely different properties. The distinction is also obtainedi nt he Hückel Ladder Ha nd Cm odelso fs delocalization. An easy intuitive way to understand the origin of the two contrasting limits is to first view the linear chain as two subchains with alternating primary and vicinal interactions (s hyperconjugation), one consisting of the odd and the other of the even s(SiSi) bonds, andt hen allow the two subchainst oi nteract by geminal interactions (s conjugation).
Highlights Cellulose acetate films were impregnated with thymol using supercritical CO2 Target thymol contents for desired antibacterial activity were in the range 26-30% Thymol prevented S. aureus and P. aeruginosa attachment to films' surfaces Released thymol reduced biofilm formation on the surrounding surfaces The films showed strong anti-biofilm activity against antibiotic resistant strains Graphical abstarct
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