A DFT study of cooperativity effect on stability and NLO response of bifurcated lithium bonds
عنوان مقاله: A DFT study of cooperativity effect on stability and NLO response of bifurcated lithium bonds
شناسه ملی مقاله: ISPTC20_059
منتشر شده در بیستمین کنفرانس شیمی فیزیک ایران (IPCC۲۰) در سال 1396
شناسه ملی مقاله: ISPTC20_059
منتشر شده در بیستمین کنفرانس شیمی فیزیک ایران (IPCC۲۰) در سال 1396
مشخصات نویسندگان مقاله:
F Rezaie - Department of Chemistry, Faculty of Science, Arak University, Arak, ۳۸۱۵۶-۸-۸۳۴۹, Iran
M Solimannejad - Department of Chemistry, Faculty of Science, Arak University, Arak, ۳۸۱۵۶-۸-۸۳۴۹, Iran
خلاصه مقاله:
F Rezaie - Department of Chemistry, Faculty of Science, Arak University, Arak, ۳۸۱۵۶-۸-۸۳۴۹, Iran
M Solimannejad - Department of Chemistry, Faculty of Science, Arak University, Arak, ۳۸۱۵۶-۸-۸۳۴۹, Iran
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.
کلمات کلیدی: Bifurcated lithium bond; Cooperativity; DFT; NLO
صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/741803/