Chemical Physics Letters, Vol.625, 69-72, 2015
Strain in strain-free benzenoid hydrocarbons: The case of phenanthrene
Benzenoid molecules possessing bays are traditionally considered as 'strain-free'. Yet, repulsion between the two bay H-atoms affects the length of the near-lying carbon-carbon bonds. A method is developed to estimate the energy of this strain. In the case of phenanthrene its value was found to be about 7 kJ/mol. (C) 2015 Elsevier B.V. All rights reserved.