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• W2804598792 abstract "The equilibrium geometry of the singlet ground electronic state of the bent isomer of C5H2, bent-pentadiynylidene (4; X∼1A1;C2v), has been theoretically investigated by means of the highly accurate W3-F12 thermochemical protocol. Five isomers of C5H2, namely linear-pentadiynylidene (1; X∼3Σg-;D∞h), ethynylcyclopropenylidene (2; X∼1A′;Cs), pentatetraenylidene (3; X∼1A1;C2v), ethynylpropadienylidene (5; X∼1A′;Cs), and 3-(didehydrovinylidene)cyclopropene (6; X∼1A1;C2v) had already been identified in the laboratory. With respect to 1, the relative energy difference calculated at the CCSDT(Q)/CBS level of theory including zero-point vibrational energy corrections are: 0.66 (2), 13.53 (3), 14.12 (4), 15.40 (5), and 20.01 (6) kcal mol−1, respectively. Isomers 2–6 are associated with a non-zero dipole moment (μ≠0), however, except 4, all the other four isomers were identified by Fourier Transform Microwave spectroscopy, including 5 and 6 which lie higher in energy. Isomer 4 remains elusive to date. We believe that the theoretical data such as, optimal geometry, dipole moment, rotational and centrifugal distortion constants, harmonic vibrational frequencies, infra-red intensities, and isotopic shifts (12C–13C) in harmonic vibrational frequencies presented here would assist experimentalists in the identification of this elusive molecule (4)." @default.
• W2804598792 created "2018-06-01" @default.
• W2804598792 creator A5015766644 @default.
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• W2804598792 date "2018-11-01" @default.
• W2804598792 modified "2023-10-01" @default.
• W2804598792 title "The quest for the carbene bent-pentadiynylidene isomer of C5H2" @default.
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• W2804598792 doi "https://doi.org/10.1016/j.chemphys.2018.04.023" @default.
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