Abstract
Some selected acceptor-Be hydrocarbon complexes have been considered for evaluation of second hyperpolarizability at different DFT functional. All the complexes have been found thermally stable and there is a significant increase of second hyperpolarizability compared to the ligands. Second hyperpolarizability has been explained in terms of charge transfer interaction. Co-operative interaction is required for maximization of second hyperpolarizability. Localized charge transfer in the vicinity of metal alone cannot increase second hyperpolarizability while charge delocalization over entire molecule is mandatory. Substitution by more electropositive metals e.g. Mg , Ca have greater enhancement in longitudinal component of γ. Basis set 6-311++G** is reasonable with respect to computational cost at aug-cc-pVnZ's (n = D, T, Q) for evaluation of second hyperpolarizability for the present complexes.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
