The first and second hyperpolarisabilities of 12 methylbenzenes and five methyl derivatives of t-butylbenzene have been computed by employing the CHF-PT-EB-CNDO method. The effect of isomerism on these properties is discussed and a model has been defined to estimate and analyse the contribution to the second hyperpolarisability, γ, due to intramolecular interactions (between the substituents and the ring).
M. G. Papadopoulos and J. Waite, J. Chem. Soc., Perkin Trans. 2, 1988, 2055 DOI: 10.1039/P29880002055
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