Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 22, Issue 12, Pages 4087-4099Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201503750
Keywords
ab initio calculations; bond strength; carbon; force constants; quadruple bonds; space confinement analysis
Categories
Funding
- National Science Foundation [CHE 1152357]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1464906] Funding Source: National Science Foundation
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1152357] Funding Source: National Science Foundation
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The intrinsic bond strength of C-2 in its (1)sigma(+)(g) ground state is determined from its stretching force constant utilizing MR-CISD+Q(8,8), MR-AQCC(8,8), and single-determinant coupled cluster calculations with triple and quadruple excitations. By referencing the CC stretching force constant to its local counterparts of ethane, ethylene, and acetylene, an intrinsic bond strength half way between that of a double bond and a triple bond is obtained. Diabatic MR-CISD+Q results do not change this. Confinement of C-2 and suitable reference molecules in a noble gas cage leads to compression, polarization, and charge transfer effects, which are quantified by the local CC stretching force constants and differences of correlated electron densities. These results are in line with two bonds and a partial sigma bond. Bond orders and bond dissociation energies of small hydrocarbons do not support quadruple bonding in C-2.
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