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• W4200229512 abstract "Benzvalyne (C6H4) is a bicyclic structural isomer of o-benzyne that some typically trusted levels of theory do not report as a minimum on the potential energy surface (PES). The structure was found to be a C2v minimum at the MCSCF, MP2, coupled-cluster single double, coupled-cluster single double triple (CCSDT)-1b, and CCSDT-2 levels of theory. Density functionals at the B3LYP-D3, B2PLYP-D3, and M06-D3 levels also produced a minimum structure. On the other hand, the CCSD(T), CCSD(T)-F12, and CCSDT-1a methods produced a single imaginary frequency for benzvalyne. However, the increase in the correlation for the CCSDT-1b and CCSDT-2 methods implies that benzvalyne is, in fact, a true, if highly strained, minimum on the PES. The C-C≡C bond angle was found to be only 108°; this angle is 180° for an unstrained C-C≡C triple bond moiety. As a result, the strain energy is notably high at 159 kcal mol-1. Comparing the strain energy of the rest of the molecule gives a strain energy of 92 kcal mol-1 for this triple bond region alone. The computed harmonic frequencies contain normal modes consisting of two hindered rotations of the C≡C diatomic part of the molecule, suggesting that the dissociation of this diatomic from the bicylobutane moiety may be important in the chemistry of this molecule. Because the putative C2v minimum is predicted to have a significant dipole moment (2.6 D), benzvalyne may be detectable in TMC-1, where the related o-benzyne molecule has recently been observed by radio astronomy." @default.
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• W4200229512 date "2022-01-10" @default.
• W4200229512 modified "2023-10-14" @default.
• W4200229512 title "Benzvalyne: Real or imaginary?" @default.
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• W4200229512 doi "https://doi.org/10.1063/5.0077033" @default.
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