Beryllium-cyclobutadiene multidecker inverse sandwiches: electronic structure and second-hyperpolarizability.
作者： Kaushik Hatua , Prasanta K. Nandi
DOI: 10.1021/JP407563F
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摘要: Beryllium forms stable sandwich and inverse complexes with the cyclobutadiene molecule. Two types of multidecker are designed. Multidecker sandwiches found to be thermally more than corresponding complexes. The average distance between two consecutive metals rings increase gradually on increasing size chosen density functional theory functionals B3LYP, BHHLYP, BLYP, M06, CAM-B3LYP, B2PLYP in conjunction 6-311++G (d, p) basis set have been employed for calculating third-order electric response properties beryllium-cyclobutadiene results obtained each a consistent trend. Compared normal compounds second-hyperpolarizability is predicated larger, which fairly correlates extent ground-state polarization. significant enhancement cubic pol...
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