Dairi Madjid, Elhorri Abdelkader M, Tchouar Noureddine, Boumedel Hichem, Azizi Sihem
Environmental and Process Engineering Laboratory (LIPE), Faculty of Chemistry, University of Sciences and Technology of Oran (USTO), BP 1503, 31000, Oran, Algeria.
Department of Chemistry, Faculty of Exact Sciences and Informatics, Hassiba BenBouali University of Chlef, P.O. Box 78C, 02180, Ouled Fares, Chlef, Algeria.
J Mol Model. 2021 May 22;27(6):179. doi: 10.1007/s00894-021-04797-y.
This study is based on the valuation of a few model molecules. The objective of this research is focused on linear optical (LO) and nonlinear optical (NLO) enhancement of five organometallic molecules based on different metallocenes. These molecules were subjected to several calculations by different long-range functionals CAM-B3LYP, LC-BLYP, LC-wPBE, wB97X, M11, and the following three Minnesota functionals: M06-2X and M08-HX in comparison with the MP2 approach. Hence, the CAM-B3LYP functional gave the closest NLO values to the MP2 method. Second, molecule 3A based on nickelocene recorded the highest static (β) value which is 76.46 Χ 10 esu and 4803.4 Χ 10 esu under the laser wavelength λ = 532 nm. Third, intramolecular charge transfers (ICTs) of the molecules studied are all directed in both directions (donor to acceptor and vice versa). Finally, the specific solvent for molecules 2A and 3A is acetonitrile, and the maximum wavelengths obtained for the isolated or solvated molecule are all located in the near UV; the corresponding interval is between 250 and 395 nm. Graphical abstract.
本研究基于对一些模型分子的评估。本研究的目标聚焦于基于不同茂金属的五种有机金属分子的线性光学（LO）和非线性光学（NLO）增强。这些分子通过不同的长程泛函CAM - B3LYP、LC - BLYP、LC - wPBE、wB97X、M11以及以下三种明尼苏达泛函：M06 - 2X和M08 - HX进行了若干计算，并与MP2方法进行了比较。因此，CAM - B3LYP泛函给出的NLO值与MP2方法最为接近。其次，基于二茂镍的分子3A记录到最高的静态（β）值，在激光波长λ = 532 nm下为76.46×10 esu和4803.4×10 esu。第三，所研究分子的分子内电荷转移（ICTs）均在两个方向上（从供体到受体以及反之亦然）。最后，分子2A和3A的特定溶剂是乙腈，分离或溶剂化分子获得的最大波长均位于近紫外区域；相应区间在250至395 nm之间。图形摘要。
