Ab initio studies of BN-acenes and cyclo BN-acenes electronic properties and their dependence on the molecular size and the number of electrons

作者：Firouzi Rohoullah; Hashjin Shahin Sowlati; Zahedi Mansour^*

来源：Journal of Molecular Structure (Theochem), 2009, 905(1-3): 1-7.

DOI：10.1016/j.theochem.2009.02.042

• Borazine
• BN-acene
• Boron nitride
• Linear relation
• Group additivity
• Theoretical calculations

In this account, the energy properties (total electronic energy, zero point energy correction, thermal energy correction, the change in Delta H(f)(o) on going from 0 to 298 K, atomization energy, and frontier orbital energies), dipole polarizability, and several important bands in the UV spectra (p, alpha, and beta bands) of linear and zigzag BN-acenes and their corresponding cyclic structures have been calculated at several levels of theory. Various correlations have been reported among these properties for BN-acenes and cyclo BN-acenes versus the total number of electrons and the number of rings as well. It has been demonstrated that all studied molecular properties of these series, change linearly with the number of ring as well as the number of electrons, except for frontier molecular orbital energies and excitation energies between them (UV bands). The linear changes of these properties with the number of rings and the total number of electrons were used to generate fit equations. Extracting these equations makes it possible to estimate aforementioned properties for large homologues of the series which satisfy chemical accuracy, yet requiring much less computational work. Also, it has been found that, the quality of the linear equations (values of linear correlation coefficients) with respect to either the number of electrons or rings is insensitive to the combination of methods and basis sets employed to derive the mentioned molecular electronic properties.

• 出版日期2009-7-15