Investigation nonlinear optical property of novel para-phenylenealkyne macrocycles
Source abstract
Abstract
Abstract A series of novel molecular macrocycles, [n]para-phenylacetylene ([n]CPPA), were constructed with phenylene and acetylene. We have employed quantum chemical ab initio and semiempirical molecular orbital methods to study geometry character and the nonlinear optical property. The results show that the transition wavelength λmax was estimated to be shorter than 400 nm even in a very large molecular cycle. While the average second-order hyperpolarizability per unit 〈γ〉/n was extrapolated to be 3.93 × 105 a.u. for the limiting value, showing their potential applications in the future new materials.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Fullerene Chemistry and Applications · Nonlinear Optical Materials Research · Synthesis and Properties of Aromatic Compounds
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References (13)
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