脯氨酸与Ag和Ag+相互作用及性质

doi:10.3866/PKU.WHXB20110232

Abstract

Abstract:

We calculated the geometrical and electronic structures, rotational and vibrational frequencies, and energetics of different complexes formed by 15 conformers of proline (Pro) with atomic and cationic Ag using the hybrid density functional method X3LYP and the LACV3P^**++ basis set together with effective core potentials. The Pro-Ag system gave 17 stable complexes and the Pro-Ag⁺ system gave 23 stable complexes. The results show that: (1) only 9 conformers of proline are present in the Pro-Ag complexes but all are present in the Pro-Ag⁺ complexes. The most stable complexes are not formed by the lowest energy conformer of proline with Ag and Ag⁺. (2) The main interaction between atomic Ag and proline is a van der Waals interaction because of its 4d¹⁰5s¹ electronic configuration. However, Ag⁺ binds strongly to proline with some σ-coordination bonding character due to the empty outermost 5s5p valence shell. Both particles can be mono- or bi-coordinate in complexes with proline. A non-conventional O―H…Ag hydrogen bond exists. (3) The binding energy between Ag and proline is less than -19 kJ·mol^-1 but the binding energy of the Pro-Ag⁺ complex changed from -117 to -255 kJ·mol-1. The latter system was found to be more stable. (4) Ag carries a small amount of negative charge in two types of complexes according to natural bond orbital (NBO) population analysis and the energy differentce of front orbital values (Δε) of the complexes are lower than that of the Ag and proline fragments. The O―H and N―H bond stretching frequencies were found to be red shifted or blue shifted in some complexes.

Key words: X3LYP, Proline, Silver atom, Silver cation, Complex

MSC2000:

O641

Click here to download Supporting Info material in PDF type

WANG Chao-Jie, CAI Yue-Piao, HUANG Xu-Hui, WEI Tao. Interaction and Properties of Proline-Ag and -Ag⁺ Complexes[J].Acta Phys. -Chim. Sin., 2011, 27(02): 352-362.

References

1 Yang, P.; Gao, F. The Principles of Bioinorganic Chemistry; Science Press: Beijing, 2002; pp 1-25.
[杨频, 高飞. 生物无机化学原理. 北京: 科学出版社, 2002: 1-25.]
2 Finney L. A.; O’Halloran, T. V. Science 2003, 300, 931.
3 Zhu, G. P.; Teng, M. K.; Wang, Y. Z. Prog. Bioengineering 2000, 20, 48.
[朱国萍, 滕脉坤, 王玉珍. 生物工程进展, 2000, 20, 48.]
4 Wang, C. J.; Li, Y.; Yang, X.Y.; Lin, L. Acta Phys.-Chim. Sin. 2007, 23, 305.
5 You, Y. H.; Zhang, C. P. Chemistry and Bioengineering 2009, 26, 49.
[游玉华, 张朝平. 化学与生物工程, 2009, 26, 49.]
6 Xiao, Z. D.; Zhang, C. P.; Zhan, X. H. Journal of Natural Science Hunan Normal University 2009, 32, 66.
[肖子丹, 张朝平, 湛雪辉. 湖南师范大学自然科学学报, 2009, 32, 66.]
7 Shen, D. J.; You, Y. H.; Zhang, C. P. Journal of Clinical Rehabilitative Tissue Engineering Research 2008, 12, 7071.
[申德君, 游玉华, 张朝平. 中国组织工程研究与临床康复, 2008, 12, 7071.]
8 Shen, D. J.; Zhang, C. P.; Xiao, Z. D. Chinese Journal of Spectroscopy Laboratory 2006, 23, 9.
[申德君, 张朝平, 肖子丹. 光谱实验室, 2006, 23, 9.]
9 Xiao, Z. D.; Zhang C. P. Chin. Journal of Inorganic Chemistry 2004, 20, 915.
[肖子丹, 张朝平. 无机化学学报, 2004, 20, 915.]
10 Shen. D. J.; Zhang C. P. Journal of Guizhou University (Natural Science) 2001, 18, 209.
[申德君, 张朝平. 贵州大学学报(自然科学版), 2001, 18, 209.]
11 Si, M. Z.; Yue, K. H.; Wu, R. G.; Zhang, P. X. Journal of Light Scattering 2006, 18, 336.
[司民真, 岳开华, 武荣国, 张鹏翔. 光散射学报, 2006, 18, 336.]
12 Huang, H. C.; Zhu, H. J.; Jiang, Z. F. Journal of Molecular Science 2009, 25, 46.
[黄汉昌, 朱宏吉, 姜招峰. 分子科学学报, 2009, 25, 46.]
13 Wang, S. J. Chinese Journal of Infect Control 2007, 6, 214.
[王书杰. 中国感染控制杂志, 2007, 6, 214.]
14 Lee, V. W. M.; Li, H. B.; Lau, T. C.; Guevremont, R.; Siu, K. W. M. J. Am. Soc. Mass Spectrom. 1998, 9, 760.
15 Shoeib, T.; Rodriquez, C. F.; Siu, K. W. M.; Hopkinson, A. C. Phys. Chem. Chem. Phys. 2001, 3, 853.
16 Shoeib, T.; Hopkinson, A. C.; Siu, K. W. M. J. Phys. Chem. B 2001, 105, 12399.
17 Lino, T.; Ohashi, K.; Inoue, K.; Judai, K.; Nishi, N.; Sekiya, H. J. Chem. Phys. 2007, 126, 194302.
18 Antolovich, M.; Lindoy, L. F.; Reimers, J. R. J. Phys. Chem. A 2004, 108, 8434.
19 Boutreau, L.; Leon, E.; Luna, A.; Toulhoat, P.; Tortajada, J. Chem. Phys. Lett. 2001, 338, 74.
20 Pakiari, A. H.; Jamshidi, Z. J. Phys. Chem. A 2007, 111, 4391.
21 Lee, V. W. M.; Li, H.; Lau, T. C.; Siu, K. W. M. J. Am. Chem. Soc. 1998, 120, 7302.
22 Saenz, V. S.; Mart?nez, A. J. Phys. Chem. A 2008, 112, 2408.
23 Heaton, A. L.; Moision, R. M.; Armentrout, P. B. J. Phys. Chem. A 2008, 112, 3319.
24 Mata, S.; Vaquero, V.; Cabezas, C.; Pena, I.; Perez, C.; Lopez, J. C.; Alonso, J. L. Phys. Chem. Chem. Phys. 2009, 11, 4141.
25 Xu, X.; Goddard, W. A., III. Proc. Natl. Acad. Sci. U. S. A. 2004, 101, 2673.
26 Xu, X.; Goddard, W. A., III. J. Chem. Phys. 2004, 121, 4068.
27 Xu, X.; Goddard, W. A., III. J. Phys. Chem. A 2004, 108, 2305.
28 Su, J. T.; Xu, X.; Goddard, W. A., III. J. Phys. Chem. A 2004, 108, 10518.
29 Santra, B.; Michaelides, A.; Scheffler, M. J. Chem. Phys. 2007, 127, 1.
30 Varadwaj, P. R. J. Mol. Model. 2010, 16, 965 .
31 Ke, H. W.; Rao, L.; Xu, X.; Yan, Y. J. Science China Chemistry 2010, 53(2), 383.
32 Su, J. T.; Xu, X.; Goddard, W. A., III. J. Phys. Chem. A 2004, 108, 10518.
33 Varadwaj, P. R.; Marques, H. M. Theor, Chem. Acc. 2010, in press.
34 Varadwaj, P. R.; Marques, H. M. Phys. Chem. Chem. Phys. 2010, 12, 2126 .
35 Amin, E. A.; Truhlar, D. G. J. Chem. Theory Comput. 2008, 4, 75.
36 He, X. M.; Yang, P. X.; Chen, Z. N.; Fu, G.; Xu, X. Chem. J. Chin. Univ. 2008, 29, 2267.
[何旭敏, 杨佩勰, 陈浙宁, 傅钢, 徐昕. 高等学校化学学报, 2008, 29, 2267.]
37 Jaguar 6. 5, Schrodinger, LLC, Portland, Oregon, 2007.
38 Jakubikova, E.; Rappe, A. K.; Bernstein, E. R. J. Phys. Chem. A 2006, 110, 9529.
39 David, R. L.CRC Handbook of Chemistry and Physics; 84th ed; CRC Press Inc.: New York, 2003.

[1]	Chenlu Wang, Suling Xu, Ning Ren, Jianjun Zhang. Construction, Thermochemistry, and Fluorescence Properties of Novel Lanthanide Complexes Synthesized from Halogenated Aromatic Carboxylic Acids and Nitrogen-Containing Ligands [J]. Acta Phys. -Chim. Sin., 2023, 39(1): 2206035-0.
[2]	Mingkai Chang, Na Hu, Yao Li, Dongfan Xian, Wanqiang Zhou, Jingyi Wang, Yanlin Shi, Chunli Liu. Sorption of Eu(Ⅲ) on Montmorillonite and Effects of Carbonate and Phosphate on Its Sorption [J]. Acta Phys. -Chim. Sin., 2022, 38(3): 2003031-.
[3]	Jihong Zhang, Dichang Zhong, Tongbu Lu. Co(Ⅱ)-Based Molecular Complexes for Photochemical CO₂ Reduction [J]. Acta Phys. -Chim. Sin., 2021, 37(5): 2008068-.
[4]	An Xie, Zhonghua Pan, Genggeng Luo. Synthesis of Six Bio-Inspired Nickel-Based Complexes Ligated with Diselenolate Derivatives and Diphosphine Ligands, and Application to Electrocatalytic H₂ Evolution [J]. Acta Phys. -Chim. Sin., 2021, 37(3): 1910058-.
[5]	Mengxue Zhou, Ning Ren, Jianjun Zhang. Crystal Structure, Thermal Decomposition Mechanism and Properties of Lanthanide Supramolecular Complexes Based on 2, 4, 6-Trimethylbenzoic Acid and 5, 5'-Dimethyl-2, 2'-bipyridine [J]. Acta Phys. -Chim. Sin., 2021, 37(10): 2004071-.
[6]	Wanjun Sun,Junqi Lin,Xiangming Liang,Junyi Yang,Baochun Ma,Yong Ding. Recent Advances in Catalysts Based on Molecular Cubanes for Visible Light-Driven Water Oxidation [J]. Acta Physico-Chimica Sinica, 2020, 36(3): 1905025-.
[7]	Yanyan Qin, Pengfei She, Song Guo, Xiaomeng Huang, Shujuan Liu, Qiang Zhao, Wei Huang. Structural Manipulation and Triboluminescence of Tetrahalomanganese(Ⅱ) Complexes [J]. Acta Phys. -Chim. Sin., 2020, 36(1): 1907078-.
[8]	Jian Li,Cong Lin,Jianhua Lin,Junliang Sun. Application of Combining X-ray Diffraction and Electron Crystallography for Determination of Complex Inorganic Crystal Structure [J]. Acta Physico-Chimica Sinica, 2020, 36(1): 1907052-.
[9]	Lu WANG, Wei SUN, Chao LIU. Homodinuclear Ferrous Group Metal Complexes and Their Application in Homogeneous Catalysis [J]. Acta Physico-Chimica Sinica, 2019, 35(7): 697-708.
[10]	Hengchang LIU,Yujun FENG. CO₂-Induced Interaction between a Pentablock Nonionic Copolymer and an Anionic Fluorocarbon Surfactant [J]. Acta Phys. -Chim. Sin., 2019, 35(4): 408-414.
[11]	Shizhao WANG, Weijun LI, Yue YU, Jin LIU, Cheng ZHANG. Aggregation-Induced Emission Property of a Novel Pt(Ⅱ) Metal Complex and Its Self-Sensitized Oxidation Reaction in Photo-Excitation State [J]. Acta Physico-Chimica Sinica, 2019, 35(11): 1276-1281.
[12]	Zhe WANG,Kangle JIA,Tongqing LIU,Junwen HU,Xuefeng LI,Jinfeng DONG. pH and Light Reconfigured Complex Emulsions by Stimuli-Responsive Surfactants [J]. Acta Phys. -Chim. Sin., 2019, 35(1): 84-91.
[13]	Kang YU,Cuicui TIAN,Xia LI,Xuepin LIAO,Bi SHI. Synthesis, Characterization, and Antibacterial Activity of Rare Earth-Catechin Complexes [J]. Acta Phys. -Chim. Sin., 2018, 34(5): 543-550.
[14]	Robert C MORRISON. Fukui Functions for the Temporary Anion Resonance States of Be^-, Mg^-, and Ca^- [J]. Acta Phys. -Chim. Sin., 2018, 34(3): 263-269.
[15]	Tian LIU,Jun LI,Weijia LIU,Yudan ZHU,Xiaohua LU. Simple Ligand Modifications to Modulate the Activity of Ruthenium Catalysts for CO₂ Hydrogenation: Trans Influence of Boryl Ligands and Nature of Ru―H Bond [J]. Acta Phys. -Chim. Sin., 2018, 34(10): 1097-1105.

Interaction and Properties of Proline-Ag and -Ag⁺ Complexes

PDF

Like

Knowledge

Abstract

Supporting Info

Cite this article

share this article

References

Related Articles 15

Metrics

Recommended 0

Interaction and Properties of Proline-Ag and -Ag+ Complexes

PDF

Like

Knowledge

Abstract

Supporting Info

Cite this article

share this article

References

Related Articles 15

Metrics

Recommended 0

Interaction and Properties of Proline-Ag and -Ag⁺ Complexes