Theoretical investigation on nonlinear optical properties and Molecule design of Camphor type acetylacetone Pt complexes

Abstract

Abstract:

In the B3LYP / 6-31++G(d, p) (metal Pt atom basis set and effective use LANL2DZ nucleus potential) at the level of UV for several camphor type β-diketone ring platinum complexes - the visible spectrum and nonlinear optical properties of the theory the study. Students belonging transition properties of the molecule transition metal to ligand (MLCT), with the body of transition (LC) and the ligand to transition ligand (LLCT) mixing the three transitions. Introducing -OC2H5 strongest absorption on the phenyl ring absorption is less than the introduction of a pyridine ring, both the lowest energy blue shift. On β-diketone introduced phenyl ring, while the introduction of a fluorinated alkyl group on the phenyl ring can be increased another ligand nonlinear optical properties. Introducing electron withdrawing group-CF3 peak redshift closed on β- diketone ring, while the introduction of alkoxy on the phenyl ring can be increased another ligand nonlinear optical properties.

Key words: Acetylacetonate Pt complex, non-linear optical properties, molecular design, electronic spectrum, density functional theory.

CLC Number:

O469

Huhemandula, HU Wentao, YANG Hongtao, JI Wenhui, Li Li. Theoretical investigation on nonlinear optical properties and Molecule design of Camphor type acetylacetone Pt complexes[J]. J4, 2016, 33(1): 63-69.

References

[1]. 李丽, 梁宇, 陈改荣等. 三氮杂桥C_(60)衍生物的合成及其非线性光学性质[J]. 光电子：激光, 2011, (9):1371-1375.
[2]. 王耀川, 闫永丽, 周慧等. 一种新型蓝光发射聚合物的非线性光学性质和超快动力学(英文)[J]. 物理化学学报, 2010, (3):707-713.
[3]. 甘小平, 周虹屏, 施鹏飞等. 一系列新的双光子聚合引发剂：合成与非线性光学性质（摘要）[J]. 中国科学：化学, 2010, (4):431.
[4]. Liu, C. G.; Qiu, Y. Q.; Sun, S. L. et al. DFT Studies on second-order nonlinear optical properties of mono (salicylaldiminato) Nickel(II) polyenyl Schiff base metal complexes. Chem.Phys. Lett. 2007,443,163-168.
[5]. Bredas, J. L.; Adant, C.; Tackx, P.; Persoons, A. Third-Order Nonlinear Optical Response in
[6]. Organic Materials: Theoretical and Experimental Aspects.Chem. Rev. 1994, 94, 243-278.
[7]. Guthmuller, J.; Simon, D. J. Linear and Nonlinear Optical Response of Aromatic Amino Acids:? A Time-Dependent Density Functional Investigation.Phys. Chem. A. 2006, 110, 9967-9973.
[8]. Karton, A.; Iron, M. A.; Boom, M. E. et al. NLO Properties of Metallabenzene-Based Chromophores:? A Time-Dependent Density Functional Study. J. Phys. Chem. A. 2005, 109,
5454-5462.
[9]. Shi, Jun. Luo.; Jun, Tao. Yang.; Wen, Feng. Du.; Amel, Laref. J. Mechanism of Linear and Nonlinear Optical Properties of the Urea Crystal Family Phys. Chem. A. 2011, 115(20), 5192-5200.
[10]. Ogawa, K.; Hasegawa, H.; Inaba, Y. et al. Water-Soluble Bis(imidazolylporphyrin) Self-Assemblies with Large Two-Photon Absorption Cross Sections as Potential Agents for Photodynamic Therapy. J. Med.Chem. 2006, 49, 2276-2283.
[11]. 王丽苹, 萧斌, 王公应. 乙酰丙酮氧钛催化碳酸二苯酯与1,4-丁二醇酯交换合成聚碳酸酯二醇[J]. 高分子材料科学与工程, 2011, (10):8-10.
[12]. 方文彦, 王凤武, 徐迈等. 葡萄糖在Ti/NanoTiO2-ZrO2修饰电极上电催化氧化[J]. 无机化学学报, 2011, (6):1155-1159.
[13]. 酒红芳, 张立新, 慕学超等. 新型双β-二酮配体的合成[J]. 合成化学, 2010, (5):642-643.
[14]. 骆开均, 谢运, 徐玲玲等. 具有樟脑基衍生物作为立体位阻β-二酮的环金属铂配合物：一种有效降低分子间π-兀相互作用和Pt—Pt相互作用的新途径[J]. 中国科学：化学, 2010, (2):173-179.
[15]. Deng Yan ,Wang Pei, Zhang Douguo,et al. Numerical study on effective nonlinear optical properties of metal particle composite films [J].Chinese Journal of Quantum electronics(量子电子学报)，2006,23(5):687-691(in Chinese).
[16]. Jacquemin D, Quinet O, Champagne B,et al. NLO response of polymethineimine and polymethineimine /polyacetylene conformers: Assessment of electron correlation effects [J].J.Chem.Phys.,2004,120:9401.
[17]. Li Enling, Ma Deming, Liu Mancang, et al. Research on structure and vibrational frequency of GaN neutral and ion clusters [J]. Chinese journal of Luminescence(发光学报)，2008,29（5）：821-826（in Chinese）.
[18]. Cai, J.; Zen, W.; Li, Q.; Luo, K. J.; Zhao, K. Q. DFT Studies on Electronic Spectrum and Second-order Nonlinear Optical Properties of 8-Quinolinolate Metal Complexes .[J] Acta Chim Sin (物理化学学报). 2009, 67, 2301-2308（in Chinese）.
[19]. Luo, K. J.; Xu, L. L.; Peng, J. B. et al. Microwave Synthesis and Electroluminescent Characteristic of Phosphorescent Cyclometalated Platinum Complexes with Long Chain β-diketonate Ancillary Ligands Chinese J. Sichuan University(Engineering Science Edition)(Sichuan Daxue Xuebao). 2007, 39(5), 53-58.
[20]. Pati, Y. A.; Ramasesha, S. Nonlinear Optical Properties of Stacked Conjugated Systems Simil Thomas Crystal Growth & Design. 2011, 11(5), 1846-1854.
[21]. Aubert, V.; Ordronneau, L.; Escadeillas, M.; Gareth, J. A. et al. Linear and Nonlinear Optical Properties of Cationic Bipyridyl Iridium(III) Complexes: Tunable and Photoswitchable Chem. 2011, 50 (11), 5027-5038.
[22]. Zhao, Q.; Jason, L. F.; Wang, J. W.; Zhang, Y. L.; Hamilton, P. T.; Lawson, M. C.; Gary, M. G. Syntheses, X-ray Crystal Structures, and Optical, Fluorescence, and Nonlinear Optical Characterizations of Diphenylphosphino-Substituted Bithiophenes Inorg. Chem. 2012, 51 (4), 2016-2030.
[23]. Ji-Youn Seo; Seung-Heon Lee; Mojca Jazbinsek; Hoseop Yun; Jong-Taek Kim; Yoon Sup Lee; In-Hyung Baek; Fabian Rotermund; O-Pil Kwon. New Thiolated Nitrophenylhydrazone Crystals for Nonlinear Optics Crystal Growth & Design. 2012, 12 (1), 313-319.
[24]. M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,V. BAkken, C. Adamo, J. Jaramillo, R. Gomperts,R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi,C. Pomelli, J. Ochterski, P. Y. Ayala, K. Morokuma,G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski,S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas,D. K. Malick, A. D. Rabuck, K. Raghavachari,J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko,P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith,M. A. Al-Laham, C. Y. Peng, A. Nanayakkara,M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen,M. W. Wong, C. Gonzalez and J. A. Pople, Gaussian 09,Revision C.0, Gaussian, Inc., Wallingford, CT, 2009.
[25]. Kurtz, H. A.; Stewart, J. J. P.; Dieter, K. M. J. Calculation of the nonlinear optical properti- es of molecules Comput. Chem.1990, 11, 82-87.