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Analysis of carbon‐carbon bonding in small hydrocarbons and dicarbon using dynamic orbital forces: Bond energies and sigma/pi partition. Comparison with sila compounds
Author(s) -
Fuster Franck,
Chaquin Patrick
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25996
Subject(s) - acetylene , chemistry , pi bond , ethylene , bond order , carbon fibers , triple bond , single bond , benzene , bond length , molecule , bond energy , molecular orbital , computational chemistry , sigma bond , crystallography , double bond , materials science , organic chemistry , group (periodic table) , composite number , composite material , catalysis
The CC bonding is analyzed using dynamic orbital forces (DOF) in the series cyclopropane‐ethane‐ benzene‐ethylene‐acetylene. The sum Σ(DOF) t of the DOF over occupied molecular orbitals (MOs) is found linearly correlated to bond energies and thus can be used as a tool for determination of CC bond strength. A partition of bonding into σ and π components indicates a weakening of the σ bonding along the series, mainly due to the decrease of the bonding character of the highest σ MO. For C 2 molecule, Σ(DOF) t was computed taking into account the four dominant configurations. On the basis of the preceding correlation, the C 2 bond was found about 15 kcal/mol weaker than that of acetylene, with a 25% σ participation; the bond order of C 2 can be evaluated at about 2.8 if we assume bond orders of 3 for acetylene and 2 for ethylene. Some sila homologs of the preceding carbon compounds have been studied. They exhibit characteristics generally close to the carbon compounds. A quite good correlation between Σ(DOF) t and bond energies is also observed.