A dual approach to study the synthesis, crystal structure and nonlinear optical properties of binuclear Pd(II) complex of 3-methyl-5-(trifluoromethyl) pyrazole and its potential quantum chemical analogues
文献类型：期刊论文
| 作者 | Muhammad, S; Hussain, S; Chen, XN; Al-Sehemi, AG; Li, ZJ; Lai, CH; Iqbal, J |
| 刊名 | INORGANICA CHIMICA ACTA
 |
| 出版日期 | 2019 |
| 卷号 | 494页码:160-167 |
| ISSN号 | 0020-1693 |
| 关键词 | PALLADIUM COMPLEXES MOLECULAR CALCULATIONS ABSOLUTE HARDNESS TRANSITION HYPERPOLARIZABILITIES DERIVATIVES DINUCLEAR EFFICIENT COPPER(I) ENERGIES |
| DOI | 10.1016/j.ica.2019.05.023 |
| 文献子类 | 期刊论文 |
| 英文摘要 | The transition metal complexes are playing the crucial role in advancement of modern chemical science. In the present study, we synthesized the Pd(II) complex [Pd-2 (C5H5F3N2)(2)(C5H4F3N2)(2)Cl-2]center dot 3(C2H6O), 1 with 3-Methyl-5-(trifluoromethyl) pyrazole ligand. The complex 1 has been characterized by IR spectroscopy, elemental analysis and X-ray crystallography. The complex 1 crystallizes in triclinic space group P-1. Moreover, density functional theory (DFT) methods are successfully used not only to study the optical and nonlinear optical (NLO) properties of complex 1 but also to design its potential derivatives with Ni(II) and Pt(II) metals as complexes 2 and 3, respectively. The interaction energies are calculated for optimized complexes that are found to be -400, -524.41 and -504.16 kcal/mol for complexes 1, 2 and 3, respectively. The calculations for third-order nonlinear optical polarizability (gamma) show that the average gamma amplitudes for compounds 1, 2 and 3 are found to be 79.89 x 10(-36), 71.24 x 10(-36) and 102.09 x 10(-36) esu, respectively. The gamma amplitudes of compounds 1, 2 and 3 are about 4 times, 3 times and 5 times larger than that of para-nitroaniline (pNA), which is a prototype NLO molecule, respectively. The calculations of UV-Visible spectra show that the maximum absorption wavelength for complex 3 is around 260 nm with a significantly larger oscillator strength, which is about 4 times larger than the absorption spectra of complexes 1 and 2. The analysis of FMOs shows the ligand to metal intramolecular charge transfer (LMCT) process which might be the reason of larger NLO response properties in complex 3. Additionally, the calculations of global chemical reactivity descriptors indicate that the complexes are thermally and kinetically stable. Thus, we believe the present study will intrigue the scientific community to explore the designed complexes for optical and NLO applications. |
| 语种 | 英语 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/31942]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 作者单位 | 1.Henan Normal Univ, Henan Key Lab Boron Chem & Adv Energy Mat, Sch Chem & Chem Engn, Xinxiang 453007, Henan, Peoples R China; 2.Mohi Ud Din Islamic Univ, Dept Chem, Nerian Sharif, AJ&K, Pakistan; 3.King Khalid Univ, Coll Sci, Dept Chem, POB 9004, Abha 61413, Saudi Arabia; 4.Chinese Acad Sci, Shanghai Inst Appl Phys, 2019 Jia Luo Rd, Shanghai 201800, Peoples R China; 5.Chung Shan Med Univ, Dept Med Appl Chem, Taichung 402, Taiwan; 6.Univ Agr Faisalabad, Dept Chem, Faisalabad 38000, Pakistan; 7.Zhengzhou Univ, Coll Chem & Mol Engn, Zhengzhou 450001, Henan, Peoples R China 8.King Khalid Univ, Coll Sci, Dept Phys, POB 9004, Abha 61413, Saudi Arabia; |
| 推荐引用方式 GB/T 7714 | Muhammad, S,Hussain, S,Chen, XN,et al. A dual approach to study the synthesis, crystal structure and nonlinear optical properties of binuclear Pd(II) complex of 3-methyl-5-(trifluoromethyl) pyrazole and its potential quantum chemical analogues[J]. INORGANICA CHIMICA ACTA,2019,494:160-167. |
| APA | Muhammad, S.,Hussain, S.,Chen, XN.,Al-Sehemi, AG.,Li, ZJ.,...&Iqbal, J.(2019).A dual approach to study the synthesis, crystal structure and nonlinear optical properties of binuclear Pd(II) complex of 3-methyl-5-(trifluoromethyl) pyrazole and its potential quantum chemical analogues.INORGANICA CHIMICA ACTA,494,160-167. |
| MLA | Muhammad, S,et al."A dual approach to study the synthesis, crystal structure and nonlinear optical properties of binuclear Pd(II) complex of 3-methyl-5-(trifluoromethyl) pyrazole and its potential quantum chemical analogues".INORGANICA CHIMICA ACTA 494(2019):160-167. |
入库方式： OAI收割
来源：上海应用物理研究所
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