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À propos de : Ab Initio Assessment of the First Hyperpolarizability of Saturated and UnsaturatedPolyaminoborane/Polyphosphinoborane Copolymers        

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  • Ab Initio Assessment of the First Hyperpolarizability of Saturated and UnsaturatedPolyaminoborane/Polyphosphinoborane Copolymers
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  • The linear and nonlinear optical properties of trans-cisoïd saturated and unsaturated polyaminoborane/polyphosphinoborane alternating copolymers are studied at the MP2/6-311G(2d)//PBE0/6-31G(2d) level ofapproximation, by using the increasingly large oligomer series methodology. We report the evolution withchain length of geometry parameters, partial atomic charges, electric dipole moments, polarizabilities andfirst hyperpolarizabilities of both phosphorus- and nitrogen-terminated chains. It turns out that for the saturatedcopolymer, linear and nonlinear optics properties of the saturated copolymer correspond to an average of theresponse of polyaminoborane and polyphosphinoborane. For the conjugated copolymer, the response is guidedby the least delocalizable component.
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