Abstract
The enthalpies of formation of hydrocarbons can be reproduced satisfactorily by means of an empirical additive bond-energy scheme which includes a term for each H–H interaction in methyl and methylene groups. By assuming that the C—C bond-energy term is constant and equal to the bond energy found experimentally in diamond, the number of adjustable parameters is minimised. The treatment of steric repulsion can also be simplified, so that for C3–C8 alkanes (other than those with the most severe steric interactions) experimental enthalpies of formation can be reproduced with a mean discrepancy of only 0.6 kJ mol–1 with just two adjustable bond-energy parameters and one steric parameter. For alkenes, alkynes, cycloalkanes and benzene derivatives the results are likewise competitive with those obtainable from much more complicated schemes which require more parameters.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.