A DFT study of cooperativity effect on stability and NLO response of bifurcated lithium bonds

Density functional calculations at the CAM-B3LYP/6-311++G(d,p) level are performed to analyzeintermolecular 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 arecomputed for theses selected complexes. Also, in these clusters, first hyperpolarizability increased by cluster size andits 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.

Keywords:

Bifurcated lithium bond , Cooperativity , DFT , NLO