Double, triple or quadruple? Does a room-temperature chemical synthesis of C2 resolve the nature of the bond?

DOI: 10.14469/hpc/5610 Metadata

Created: 2019-05-09 11:50

Last modified: 2020-12-26 11:13

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)


Gaussian 16 calculations

Member of collection / collaboration

10.14469/hpc/177 Computation data for Henry Rzepa's blog


10.14469/hpc/5629 C2 synthesis, Me4N(+)F(-) + TMS, RP Si-C stretch separated: wB97XD/Def2-SVP, G=-1751.793847 ΔG 84.4 relative to "1a"
10.14469/hpc/5697 C2 synthesis, IRC for TS for Ph migration
10.14469/hpc/5612 C2 synthesis, Me4N(+)F(-) + TMS RP Si-C stretch
10.14469/hpc/5644 Me3Si-CC(+) C3v symmetry imposed CCSD(T)/6-31G(d,p)
10.14469/hpc/5634 Compound "C2", Me4N(+)BF4(-) + TMS-F + PhI, No C2 wB97XD/Def2-SVP G = -1676.027443. Total + C2 = -1751.928366, ΔG = +68.2 relative to "1a".
10.14469/hpc/5613 Compound 11 (C2 synthesis, Me4N(+)F(-) + TMS) wB97XD/Def2-SVP, G=-1751.928170
10.14469/hpc/5627 C2 synthesis, Me4N(+)F(-) + TMS Si-C stretch TS wB97XD/Def2-SVP, G=-1751.920068 DG = 5.2
10.14469/hpc/5635 C2 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) -75.791996 + -1676.027443 = -1,751.819439 = 68.2
10.14469/hpc/5628 C2 synthesis, Me4N(+)F(-) + TMS BF4 next to NMe4, 5-coord Si complex wB97XD/Def2-SVP, E=-1752.249 G=-1751.926975
10.14469/hpc/5611 Compound 1a (Me4N(+)F(-) + TMS 5-coord Si complex) wB97XD/Def2-SVP, G=-1751.928366
10.14469/hpc/7198 Enthalpies for HCCH => HCC• + H• => CC + H• wB97XD/Def2-SVP and wB97XD/Def2-SVPD

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/5691 Data: Startling bonds: revisiting C⩸N+, via the helium bond in N≡C-He+.
References 10.14469/hpc/5696 Blog: Startling bonds: revisiting C⩸N+, via the helium bond in N≡C-He+.