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- W2002131489 endingPage "5750" @default.
- W2002131489 startingPage "5741" @default.
- W2002131489 abstract "The benzene potential energy hyperface was examined employing hybrid Hartree−Fock/density functional theory (B3LYP), second-order perturbation theory (MP2), and the coupled-cluster method with single, double, and perturbative triple excitations [CCSD(T)] in conjunction with DZP and TZ2P basis sets. All stationary points were characterized by harmonic vibrational frequency analyses; intrinsic reaction coordinates were calculated for all transition structures at B3LYP/DZP. Final energies were evaluated at the CCSD(T)/DZP//B3LYP/DZP level and corrected for T = 1373 K. There are three competing mechanisms for the high-temperature intramolecular topomerization of [1,2-13C2]benzene to [1,3-13C2]- and [1,4-13C2]benzene: (a) benzene ring contraction to benzvalene (ΔG ⧧ = 93.5 kcal mol-1) followed by ring opening to benzene; (b) degenerate rearrangement of benzvalene via a 1A‘‘ prefulvene TS (ΔG ⧧ = 95.0 kcal mol-1 relative to benzene) generating [1,4-13C2]benzene as a primary reaction product of [1,2-13C2]benzen..." @default.
- W2002131489 created "2016-06-24" @default.
- W2002131489 creator A5011835456 @default.
- W2002131489 creator A5015977477 @default.
- W2002131489 creator A5027412086 @default.
- W2002131489 creator A5090704504 @default.
- W2002131489 date "1998-05-29" @default.
- W2002131489 modified "2023-09-24" @default.
- W2002131489 title "Rearrangements on the C<sub>6</sub>H<sub>6</sub> Potential Energy Surface and the Topomerization of Benzene" @default.
- W2002131489 cites W141630744 @default.
- W2002131489 cites W1963688013 @default.
- W2002131489 cites W1965577035 @default.
- W2002131489 cites W1965623082 @default.
- W2002131489 cites W1965662560 @default.
- W2002131489 cites W1973519836 @default.
- W2002131489 cites W1977351314 @default.
- W2002131489 cites W1984005214 @default.
- W2002131489 cites W1985284879 @default.
- W2002131489 cites W1986055213 @default.
- W2002131489 cites W1992173555 @default.
- W2002131489 cites W1994298443 @default.
- W2002131489 cites W1995889451 @default.
- W2002131489 cites W2001206467 @default.
- W2002131489 cites W2001970643 @default.
- W2002131489 cites W2002190943 @default.
- W2002131489 cites W2002553701 @default.
- W2002131489 cites W2002723978 @default.
- W2002131489 cites W2006164810 @default.
- W2002131489 cites W2009928625 @default.
- W2002131489 cites W2010462170 @default.
- W2002131489 cites W2011132211 @default.
- W2002131489 cites W2011400169 @default.
- W2002131489 cites W2012458244 @default.
- W2002131489 cites W2013514376 @default.
- W2002131489 cites W2014123299 @default.
- W2002131489 cites W2014767176 @default.
- W2002131489 cites W2015241505 @default.
- W2002131489 cites W2021278346 @default.
- W2002131489 cites W2023271753 @default.
- W2002131489 cites W2023329300 @default.
- W2002131489 cites W2023496005 @default.
- W2002131489 cites W2035988586 @default.
- W2002131489 cites W2038767330 @default.
- W2002131489 cites W2039060091 @default.
- W2002131489 cites W2040889517 @default.
- W2002131489 cites W2045697299 @default.
- W2002131489 cites W2055768946 @default.
- W2002131489 cites W2056205645 @default.
- W2002131489 cites W2058650683 @default.
- W2002131489 cites W2058719927 @default.
- W2002131489 cites W2062340785 @default.
- W2002131489 cites W2066554440 @default.
- W2002131489 cites W2068444351 @default.
- W2002131489 cites W2071907088 @default.
- W2002131489 cites W2077039152 @default.
- W2002131489 cites W2079458939 @default.
- W2002131489 cites W2086735305 @default.
- W2002131489 cites W2087409670 @default.
- W2002131489 cites W2089308509 @default.
- W2002131489 cites W2089498323 @default.
- W2002131489 cites W2089759714 @default.
- W2002131489 cites W2090152146 @default.
- W2002131489 cites W2090886724 @default.
- W2002131489 cites W2092507209 @default.
- W2002131489 cites W2092930273 @default.
- W2002131489 cites W2102405772 @default.
- W2002131489 cites W2102621939 @default.
- W2002131489 cites W2104024791 @default.
- W2002131489 cites W2114463368 @default.
- W2002131489 cites W2124090536 @default.
- W2002131489 cites W2129112556 @default.
- W2002131489 cites W2136947393 @default.
- W2002131489 cites W2141803620 @default.
- W2002131489 cites W2142029147 @default.
- W2002131489 cites W2143981217 @default.
- W2002131489 cites W2144002648 @default.
- W2002131489 cites W2148203915 @default.
- W2002131489 cites W2152829102 @default.
- W2002131489 cites W2164662381 @default.
- W2002131489 cites W2165758258 @default.
- W2002131489 cites W2166494367 @default.
- W2002131489 cites W2313256374 @default.
- W2002131489 cites W2317724902 @default.
- W2002131489 cites W2329957533 @default.
- W2002131489 cites W2342505354 @default.
- W2002131489 cites W2400924550 @default.
- W2002131489 cites W2477191664 @default.
- W2002131489 cites W2949507614 @default.
- W2002131489 cites W2950021492 @default.
- W2002131489 cites W2950031245 @default.
- W2002131489 cites W2951744663 @default.
- W2002131489 cites W2951935250 @default.
- W2002131489 cites W3005068553 @default.
- W2002131489 cites W3005273537 @default.
- W2002131489 cites W4230151690 @default.
- W2002131489 cites W4235533083 @default.
- W2002131489 cites W4252598364 @default.
- W2002131489 cites W4252703276 @default.