A DFT study of cooperativity effect on stability and NLO response of bifurcated lithium bonds
کد مقاله : 1003-PHYSCHEM20
1فروغ رضایی *، 2محمد سلیمان نژاد
1دانشگاه اراک
2عضو هیئت علمی
چکیده مقاله:
Density functional calculations at the CAM-B3LYP/6-311++G(d,p) level are performed to analyze intermolecular interactions and nonlinear optical properties in complexes connected via bifurcated lithium bonds. Linear clusters of (LiN(CHO)2)1-5 with bifurcated lithium bonds (BLB) are selected as a model system in present work. Stabilization energies of these clusters are in the range of -1.95 to -9.682 eV. Cooperativity effects based on energy are computed for theses selected complexes. Also, in these clusters, first hyperpolarizability increased by cluster size and its values were obtained in ranges of 606.1-1327.443 a.u. To determine the cooperativity effect on electric properties, effect of monomer addition to clusters was computed.
کلیدواژه ها:
Bifurcated lithium bond; Cooperativity; DFT; NLO
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