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First hyperpolarizability (β) of some donor–acceptor substituted allenes where, unlike in the earlier studies, the donor and acceptors are mutually orthogonal to each other are carried out using couple perturbed Hartree–Fock (CPHF) method at HF/6-31G level of theory. All the molecules show reasonably good β values. Configuration interaction singles (CIS) analysis shows that most of the molecules absorb...
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