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- W2062536354 endingPage "11800" @default.
- W2062536354 startingPage "11784" @default.
- W2062536354 abstract "A computational study of the isomers of tetrafluorinated [2.2]cyclophanes persubstituted in one ring, namely F4-[2.2]paracyclophane (4), F4-anti-[2.2]metacyclophane (5a), F4-syn-[2.2]metacyclophane (5b), and F4-[2.2]metaparacyclophane (6a and 6b), was carried out. The effects of fluorination on the geometries, relative energies, local and global aromaticity, and strain energies of the bridges and rings were investigated. An analysis of the electron density by B3PW91/6-31+G(d,p), B3LYP/6-31+G(d,p), and MP2/6-31+G(d,p) was carried out using the natural bond orbitals (NBO), natural steric analysis (NSA), and atoms in molecules (AIM) methods. The analysis of frontier molecular orbitals (MOs) was also employed. The results indicated that the molecular structure of [2.2]paracyclophane is the most affected by the fluorination. Isodesmic reactions showed that the fluorinated rings are more strained than the nonfluorinated ones. The NICS, HOMA, and PDI criteria evidenced that the fluorination affects the aromaticity of both the fluorinated and the nonfluorinated rings. The NBO and NSA analyses gave an indication that the fluorination increases not only the number of through-space interactions but also their magnitude. The AIM analysis suggested that the through-space interactions are restricted to the F4-[2.2]metacyclophanes. In addition, the atomic properties, computed over the atomic basins, gave evidence that not only the substitution, but also the position of the bridges could affect the atomic charges, the first atomic moments, and the atomic volumes." @default.
- W2062536354 created "2016-06-24" @default.
- W2062536354 creator A5046843703 @default.
- W2062536354 creator A5077418792 @default.
- W2062536354 date "2008-10-23" @default.
- W2062536354 modified "2023-09-30" @default.
- W2062536354 title "A Computational Study of Tetrafluoro-[2.2]Cyclophanes" @default.
- W2062536354 cites W143767199 @default.
- W2062536354 cites W1966689737 @default.
- W2062536354 cites W1969510290 @default.
- W2062536354 cites W1972362308 @default.
- W2062536354 cites W1976396349 @default.
- W2062536354 cites W1978795910 @default.
- W2062536354 cites W1981745234 @default.
- W2062536354 cites W1981971855 @default.
- W2062536354 cites W1982125845 @default.
- W2062536354 cites W1987892543 @default.
- W2062536354 cites W1991127835 @default.
- W2062536354 cites W1991169797 @default.
- W2062536354 cites W1994686540 @default.
- W2062536354 cites W1996618874 @default.
- W2062536354 cites W2001786168 @default.
- W2062536354 cites W2003850441 @default.
- W2062536354 cites W2004473371 @default.
- W2062536354 cites W2007455919 @default.
- W2062536354 cites W2009089320 @default.
- W2062536354 cites W2011254772 @default.
- W2062536354 cites W2014136762 @default.
- W2062536354 cites W2014433340 @default.
- W2062536354 cites W2015632652 @default.
- W2062536354 cites W2016894288 @default.
- W2062536354 cites W2025838090 @default.
- W2062536354 cites W2026698968 @default.
- W2062536354 cites W2027765575 @default.
- W2062536354 cites W2028993363 @default.
- W2062536354 cites W2032070236 @default.
- W2062536354 cites W2032147538 @default.
- W2062536354 cites W2034777030 @default.
- W2062536354 cites W2035122795 @default.
- W2062536354 cites W2037223803 @default.
- W2062536354 cites W2037422547 @default.
- W2062536354 cites W2037481719 @default.
- W2062536354 cites W2044650509 @default.
- W2062536354 cites W2049917643 @default.
- W2062536354 cites W2050492831 @default.
- W2062536354 cites W2051384663 @default.
- W2062536354 cites W2051879335 @default.
- W2062536354 cites W2053248916 @default.
- W2062536354 cites W2056324793 @default.
- W2062536354 cites W2057460345 @default.
- W2062536354 cites W2060519750 @default.
- W2062536354 cites W2062305457 @default.
- W2062536354 cites W2062919823 @default.
- W2062536354 cites W2064008527 @default.
- W2062536354 cites W2070005238 @default.
- W2062536354 cites W2070203126 @default.
- W2062536354 cites W2080185757 @default.
- W2062536354 cites W2080622979 @default.
- W2062536354 cites W2083510154 @default.
- W2062536354 cites W2083905668 @default.
- W2062536354 cites W2084619794 @default.
- W2062536354 cites W2089084608 @default.
- W2062536354 cites W2090051426 @default.
- W2062536354 cites W2091201498 @default.
- W2062536354 cites W2092400533 @default.
- W2062536354 cites W2093134296 @default.
- W2062536354 cites W2093191913 @default.
- W2062536354 cites W2095269376 @default.
- W2062536354 cites W2099392831 @default.
- W2062536354 cites W2106478879 @default.
- W2062536354 cites W2111747889 @default.
- W2062536354 cites W2114651015 @default.
- W2062536354 cites W2116424897 @default.
- W2062536354 cites W2117894566 @default.
- W2062536354 cites W2119086334 @default.
- W2062536354 cites W2120967844 @default.
- W2062536354 cites W2125122393 @default.
- W2062536354 cites W2131036584 @default.
- W2062536354 cites W2139509478 @default.
- W2062536354 cites W2139842482 @default.
- W2062536354 cites W2156115804 @default.
- W2062536354 cites W2156524012 @default.
- W2062536354 cites W2313315546 @default.
- W2062536354 cites W2319260651 @default.
- W2062536354 cites W2319907051 @default.
- W2062536354 cites W2322497241 @default.
- W2062536354 cites W2324258147 @default.
- W2062536354 cites W2339958695 @default.
- W2062536354 cites W2949394667 @default.
- W2062536354 cites W2950074512 @default.
- W2062536354 cites W3005479824 @default.
- W2062536354 cites W4236048302 @default.
- W2062536354 cites W4246511509 @default.
- W2062536354 cites W4293208197 @default.
- W2062536354 cites W84885994 @default.
- W2062536354 doi "https://doi.org/10.1021/jp805125r" @default.
- W2062536354 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18942810" @default.
- W2062536354 hasPublicationYear "2008" @default.