The “transition structures” for the 2, 4+2acycloaddition of ethylene with ethylene, with singlet O2, and with ketene have been determined by MC-SCF gradient methods. The subsequent characterization of these critical points by analytical Hessian computation shows that in each case the critical point is a saddle point of index 2 (i.e., there are two imaginary vibrational frequencies). Thus, the results show that the supra-antara reaction path may not exist at all for 2 + 2 cycloadditions. © 1988, American Chemical Society. All rights reserved.
Bernardi, F., Bottoni, A., Olivucci, M., Robb, M.A., Schlegel, H.B., Tonachini, G. (1988). Do supra-antara paths really exist for 2 + 2 cycloaddition reactions? Analytical computation of the MC-SCF Hessians for transition states of ethylene with ethylene, singlet oxygen, and ketene. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 110(18), 5993-5995 [10.1021/ja00226a011].
Do supra-antara paths really exist for 2 + 2 cycloaddition reactions? Analytical computation of the MC-SCF Hessians for transition states of ethylene with ethylene, singlet oxygen, and ketene
Olivucci, M.;
1988-01-01
Abstract
The “transition structures” for the 2, 4+2acycloaddition of ethylene with ethylene, with singlet O2, and with ketene have been determined by MC-SCF gradient methods. The subsequent characterization of these critical points by analytical Hessian computation shows that in each case the critical point is a saddle point of index 2 (i.e., there are two imaginary vibrational frequencies). Thus, the results show that the supra-antara reaction path may not exist at all for 2 + 2 cycloadditions. © 1988, American Chemical Society. All rights reserved.
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https://hdl.handle.net/11365/33369
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