Semiempirical calculations of molecular polarizabilities and hyperpolarizabilities of polycyclic aromatic compounds

Abstract

The correlation of 2D conjugation and the nonlinear properties of a series of polycyclic aromatic compounds were studied by performing semiempirical calculations using the MOPAC package. For linear polyacenes, both linear and nonlinear properties are found to be increased as the number of six-membered rings increases. In general, the polarizabilities, (a), and second hyperpolarizabilities, (y), are found to correlate very well with total resonance energies. In the case of first hyperpolarizabilities, (p), symmetry is the dominating factor. 0 1992 John Wiley & Sons, Inc.

QSPR Modeling of the Polarizability of Polyaromatic Hydrocarbons and Fullerenes

“…With the exception of C 60 , for the other compounds in the training set there is an excellent agreement between the values predicted with the linear regression model and the ab initio calculated polarizability. The results obtained with the QSPR model are closer to ab initio and experimental values than those obtained at the semiempirical level , or by atom monopole−dipole interaction for C 60 and C 70 …”

Contrasting preferences of N and P substituted heteroaromatics towards metal binding: probing the regioselectivity of Li+ and Mg2+ binding to (CH)6−m−nNmPn

“…The BE was computed and then corrected for basis set superposition error (BSSE) using the Boys and Bernardi 29 approach. The average molecular polarizability (a 0 ) was calculated using 30 a 0 = (a xx + a yy + a zz )/3…”

Molecular and Ionic Interaction with Graphene Nanoflakes: A Computational Investigation of CO2, H2O, Li, Mg, Li+, and Mg2+Interaction with Polycyclic Aromatic Hydrocarbons

“…When a molecule is subjected to an external electric field, some of its electrons acquire sufficient energy to move along the direction of the field. The average molecular polarizability (ά) was calculated as true normalα falsé = ( normalα italicxx + normalα italicyy + normalα italiczz ) / 3 where α xx , α yy , and α zz are the diagonal components of the polarizability tensor.…”