Citation: XIANG Shu-Guang, WANG Ji-Ye, SUN Xiao-Yan. Quantum Chemistry Based Computational Study on the Conformational Population of a Neodymium Neodecanoate Complex[J]. Chinese Journal of Structural Chemistry, ;2016, 35(6): 833-838. doi: 10.14102/j.cnki.0254-5861.2011-0968 shu

Quantum Chemistry Based Computational Study on the Conformational Population of a Neodymium Neodecanoate Complex

a.
a. Institute of Process System Engineering, Qingdao University of Science & Technology, Qingdao, Shandong 266042, China;
b.
b. Qingdao Yikesi New Material Co., Ltd., Liquanzhuang, Laixi, Qingdao, Shandong 266604, China

Corresponding author: XIANG Shu-Guang,
Received Date: 6 September 2015
Available Online: 11 January 2016
Fund Project: This project was supported by the National Natural Science Foundation of China (No. 21476119) (No. 21476119)

The title complex is widely used as an efficient key component of Ziegler-Natta catalyst for stereospecific polymerization of dienes to produce synthetic rubbers. However, the quantitative structure-activity relationship (QSAR) of this kind of complexes is still not clear mainly due to the difficulties to obtain their geometric molecular structures through laboratory experiments. An alternative solution is the quantum chemistry calculation in which the comformational population shall be determined. In this study, ten conformers of the title complex were obtained with the function of molecular dynamics conformational search in Gabedit 2.4.8, and their geometry optimization and thermodynamics calculation were made with a Sparkle/PM7 approach in MOPAC 2012. Their Gibbs free energies at 1 atm. and 298.15 K were calculated. Population of the conformers was further calculated out according to the theory of Boltzmann distribution, indicating that one of the ten conformers has a dominant population of 77.13%.
- conformational population,
- neodymium neodecanoate complex,
- quantum chemistry computation,
- Boltzmann distribution
1. [1]
  (1) Friebe, L.; Nuyken, O.; Obrecht, W. Neodymium-based ziegler/natta catalysts and their application in diene polymerization. Adv. Polym. Sci. 2006, 204, 1-154.
2. [2]
  (2) Cherkasov, A.; Muratov, E. N.; Fourches, D.; Varnek, A.; Baskin, I. I.; Cronin, M.; Dearden, J.; Gramatica, P.; Martin, Y. C.; Todeschini, R.; Consonni, V.; Kuz'min, V. E.; Cramer, R.; Benigni, R.; Yang, C.; Rathman, J.; Terfloth, L.; Gasteiger, J.; Richard, A.; Tropsha, A. QSAR modeling: Where have you been? Where are you going to? J. Med. Chem. 2014, 12, 4977-5010.
3. [3]
  (3) Metropolis, N.; Ulam, S. The monte carlo method. J. Am. Stat. Assoc. 1949, 247, 335-341.
4. [4]
  (4) Alder, B. J.; Wainwright, T. E. Studies in molecular dynamics. I. General method. J. Chem. Phys. 1959, 2, 459-466.
5. [5]
  (5) Hinchliffe, A. Molecular modelling for beginners, second edition. John Wiley & Sons Ltd: United Kingdom, 2008, p135-150.
6. [6]
  (6) Dutra, J. D.; Filho, M. A.; Rocha, G. B.; Freire, R. O.; Simas, A. M.; Stewart, J. P. Sparkle/PM7 lanthanide parameters for the modeling of complexes and materials. J. Chem. Theory Comput. 2013, 9, 3333-3341.
7. [7]
  (7) Kwag, G. A highly reactive and monomeric neodymium catalyst. Macromolecules 2002, 35, 4875-4879.
8. [8]
  (8) Allouche, A. R. Gabedit - A graphical user interface for computational chemistry softwares. J. Comput. Chem. 2011, 32, 174-182.
9. [9]
  (9) Stewart, J. J. P. MOPAC2012, Molecular Orbital PACkage. Stewart Computational Chemistry, Colorado Springs, CO, USA 2012.
10. [10]
  (10) Maia, J. D. C.; Carvalho, G. A. U.; Mangueira, C. P.; Santana, S. R.; Cabral, L. A. F.; Rocha, G. B. GPU linear algebra libraries and GPGPU programming for accelerating MOPAC semiempirical quantum chemistry calculations. J. Chem. Theory Comput. 2012, 9, 3072.
11. [11]
  (11) Zhang, D. L.; Huang, C. H.; Xu, G. X.; Pan, Z. H. Structural studies on rare earth carboxylates: I. Studies on the crystal structure of tris(neopentanoato)-tris(neopentanoic acid) neodymium(III) dimer, [NdA₃(HA)₃]₂. Chin. J. Chem. 1990. 6, 529-535.
12. [12]
  (12) Baerends, E. J.; Ziegler, T.; Autschbach, J.; Bashford, D.; Bérces, A.; Bickelhaupt, F. M.; Bo, C.; Boerrigter, P. M.; Cavallo, L.; Chong, D. P.; Deng, L.; Dickson, R. M.; Ellis, D. E.; Van Faassen, M.; Fan, L.; Fischer, T. H.; Fonseca Guerra, C.; Franchini, M.; Ghysels, A.; Giammona, A.; Van Gisbergen, S. J. A.; Götz, A. W.; Groeneveld, J. A.; Gritsenko, O. V.; Grüning, M.; Gusarov, S.; Harris, F. E.; Van Den Hoek, P.; Jacob, C. R.; Jacobsen, H.; Jensen, L.; Kaminski, J. W.; Van Kessel, G.; Kootstra, F.; Kovalenko, A.; Krykunov, M. V.; Van Lenthe, E.; Mccormack, D. A.; Michalak, A.; Mitoraj, M.; Morton, S. M.; Neugebauer, J.; Nicu, V. P.; Noodleman, L.; Osinga, V. P.; Patchkovskii, S.; Pavanello, M.; Philipsen, P. H. T.; Post, D.; Pye, C. C.; Ravenek, W.; Rodríguez, J. I.; Ros, P.; Schipper, P. R. T.; Schreckenbach, G.; Seldenthuis, S. M.; Snijders, J. G.; Solà, M.; Swart, M.; Swerhone, D.; Te Velde, G.; Vernooijs, P.; Ersluis, L. V. J. S.; Visscher, L.; Visser, O.; Wang, F.; Wesolowski, T. A.; Van Wezenbeek, E. M.; Wiesenekker, G.; Wolff, S. K.; Woo, T. K.; Yakovlev, A. L. Scientific Computing & Modelling (SCM), The Netherlands 2014, ADF Version 2014.
1. [1]
  Xiumei LI , Yanju HUANG , Bo LIU , Yaru PAN . Syntheses, crystal structures, and quantum chemistry calculation of two Ni(Ⅱ) coordination polymers. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 2031-2039. doi: 10.11862/CJIC.20240109
2. [2]
  Weiyu Chen , Zenghui Li , Chenguang Zhao , Lisha Zha , Junfeng Shi , Dan Yuan . Enzyme-modulate conformational changes in amphiphile peptide for selectively cell delivery. Chinese Chemical Letters, 2024, 35(12): 109628-. doi: 10.1016/j.cclet.2024.109628
3. [3]
  Bei Li , Zhaoke Zheng . In situ monitoring of the spatial distribution of oxygen vacancies at the single-particle level. Chinese Journal of Structural Chemistry, 2024, 43(10): 100331-100331. doi: 10.1016/j.cjsc.2024.100331
4. [4]
  Yutong Xiong , Ting Meng , Wendi Luo , Bin Tu , Shuai Wang , Qingdao Zeng . Molecular conformational effects on co-assembly systems of low-symmetric carboxylic acids investigated by scanning tunneling microscopy. Chinese Journal of Structural Chemistry, 2025, 44(2): 100511-100511. doi: 10.1016/j.cjsc.2025.100511
5. [5]
  Haijiao Liu , Qiao Feng , Yu Huang , Feng Wu , Yali Liu , Minxia Shen , Xiao Guo , Wenting Dai , Weining Qi , Yifan Zhang , Lu Li , Qiyuan Wang , Bianhong Zhou , Jianjun Li . Composition and size distribution of wintertime inorganic aerosols at ground and alpine regions of northwest China. Chinese Chemical Letters, 2024, 35(11): 109636-. doi: 10.1016/j.cclet.2024.109636
6. [6]
  Yu-Qi Cao , Ying-Jie Lu , Li Zhang , Jing Zhang , Yin-Long Guo . Vacuum promoted on-tissue derivatization strategy: Unravelling spatial distribution of glycerides on tissue. Chinese Chemical Letters, 2024, 35(12): 109788-. doi: 10.1016/j.cclet.2024.109788
7. [7]
  Jian Wang , Baohui Wang , Pin Ma , Yifei Zhang , Honghong Gong , Biyun Peng , Sen Liang , Yunchuan Xie , Hailong Wang . Regulation of uniformity and electric field distribution achieved highly energy storage performance in PVDF-based nanocomposites via continuous gradient structure. Chinese Chemical Letters, 2025, 36(4): 109714-. doi: 10.1016/j.cclet.2024.109714
8. [8]
  Wei Chen , Pieter Cnudde . A minireview to ketene chemistry in zeolite catalysis. Chinese Journal of Structural Chemistry, 2024, 43(11): 100412-100412. doi: 10.1016/j.cjsc.2024.100412
9. [9]
  Peiwen Liu , Fang Zhao , Jing Zhang , Yunpeng Bai , Jinxing Ye , Bo Bao , Xinggui Zhou , Li Zhang , Changlu Zhou , Xinhai Yu , Peng Zuo , Jianye Xia , Lian Cen , Yangyang Yang , Guoyue Shi , Lin Xu , Weiping Zhu , Yufang Xu , Xuhong Qian . Micro/nano flow chemistry by Beyond Limits Manufacturing. Chinese Chemical Letters, 2024, 35(5): 109020-. doi: 10.1016/j.cclet.2023.109020
10. [10]
  Xin Li , Zhen Xu , Donglei Bu , Jinming Cai , Huamei Chen , Qi Chen , Ting Chen , Fang Cheng , Lifeng Chi , Wenjie Dong , Zhenchao Dong , Shixuan Du , Qitang Fan , Xing Fan , Qiang Fu , Song Gao , Jing Guo , Weijun Guo , Yang He , Shimin Hou , Ying Jiang , Huihui Kong , Baojun Li , Dengyuan Li , Jie Li , Qing Li , Ruoning Li , Shuying Li , Yuxuan Lin , Mengxi Liu , Peinian Liu , Yanyan Liu , Jingtao Lü , Chuanxu Ma , Haoyang Pan , JinLiang Pan , Minghu Pan , Xiaohui Qiu , Ziyong Shen , Shijing Tan , Bing Wang , Dong Wang , Li Wang , Lili Wang , Tao Wang , Xiang Wang , Xingyue Wang , Xueyan Wang , Yansong Wang , Yu Wang , Kai Wu , Wei Xu , Na Xue , Linghao Yan , Fan Yang , Zhiyong Yang , Chi Zhang , Xue Zhang , Yang Zhang , Yao Zhang , Xiong Zhou , Junfa Zhu , Yajie Zhang , Feixue Gao , Yongfeng Wang . Recent progress on surface chemistry Ⅰ: Assembly and reaction. Chinese Chemical Letters, 2024, 35(12): 110055-. doi: 10.1016/j.cclet.2024.110055
11. [11]
  Xin Li , Zhen Xu , Donglei Bu , Jinming Cai , Huamei Chen , Qi Chen , Ting Chen , Fang Cheng , Lifeng Chi , Wenjie Dong , Zhenchao Dong , Shixuan Du , Qitang Fan , Xing Fan , Qiang Fu , Song Gao , Jing Guo , Weijun Guo , Yang He , Shimin Hou , Ying Jiang , Huihui Kong , Baojun Li , Dengyuan Li , Jie Li , Qing Li , Ruoning Li , Shuying Li , Yuxuan Lin , Mengxi Liu , Peinian Liu , Yanyan Liu , Jingtao Lü , Chuanxu Ma , Haoyang Pan , JinLiang Pan , Minghu Pan , Xiaohui Qiu , Ziyong Shen , Qiang Sun , Shijing Tan , Bing Wang , Dong Wang , Li Wang , Lili Wang , Tao Wang , Xiang Wang , Xingyue Wang , Xueyan Wang , Yansong Wang , Yu Wang , Kai Wu , Wei Xu , Na Xue , Linghao Yan , Fan Yang , Zhiyong Yang , Chi Zhang , Xue Zhang , Yang Zhang , Yao Zhang , Xiong Zhou , Junfa Zhu , Yajie Zhang , Feixue Gao , Li Wang . Recent progress on surface chemistry Ⅱ: Property and characterization. Chinese Chemical Letters, 2025, 36(1): 110100-. doi: 10.1016/j.cclet.2024.110100
12. [12]
  Yingxiao Zong , Yangfei Wei , Xiaoqing Liu , Junke Wang , Huanfang Guo , Junli Wang , Zhuangzhi Shi , Tao Tu , Cheng Yang , Chongyang Wang , Leyong Wang . The 4^th CCL Organic Chemistry Forum held in Zhangye. Chinese Chemical Letters, 2024, 35(8): 109743-. doi: 10.1016/j.cclet.2024.109743
13. [13]
  Haiying Lu , Weijie Li . The electrolyte solvation and interfacial chemistry for anode-free sodium metal batteries. Chinese Journal of Structural Chemistry, 2024, 43(11): 100334-100334. doi: 10.1016/j.cjsc.2024.100334
14. [14]
  Bingwei Wang , Yihong Ding , Xiao Tian . Benchmarking model chemistry composite calculations for vertical ionization potential of molecular systems. Chinese Chemical Letters, 2025, 36(2): 109721-. doi: 10.1016/j.cclet.2024.109721
15. [15]
  Hao Deng , Yuxin Hui , Chao Zhang , Qi Zhou , Qiang Li , Hao Du , Derek Hao , Guoxiang Yang , Qi Wang . MXene−derived quantum dots based photocatalysts: Synthesis, application, prospects, and challenges. Chinese Chemical Letters, 2024, 35(6): 109078-. doi: 10.1016/j.cclet.2023.109078
16. [16]
  Zhanheng Yan , Weiqing Su , Weiwei Xu , Qianhui Mao , Lisha Xue , Huanxin Li , Wuhua Liu , Xiu Li , Qiuhui Zhang . Carbon-based quantum dots/nanodots materials for potassium ion storage. Chinese Chemical Letters, 2025, 36(4): 110217-. doi: 10.1016/j.cclet.2024.110217
17. [17]
  Chao Ma , Cong Lin , Jian Li . MicroED as a powerful technique for the structure determination of complex porous materials. Chinese Journal of Structural Chemistry, 2024, 43(3): 100209-100209. doi: 10.1016/j.cjsc.2023.100209
18. [18]
  Mengjuan Sun , Muye Zhou , Yifang Xiao , Hailei Tang , Jinhua Chen , Ruitao Zhang , Chunjiayu Li , Qi Ya , Qian Chen , Jiasheng Tu , Qiyue Wang , Chunmeng Sun . Reversibly size-switchable polyion complex micelles for antiangiogenic cancer therapy. Chinese Chemical Letters, 2024, 35(7): 109110-. doi: 10.1016/j.cclet.2023.109110
19. [19]
  Yuanjin Chen , Xianghui Shi , Dajiang Huang , Junnian Wei , Zhenfeng Xi . Synthesis and reactivity of cobalt dinitrogen complex supported by nonsymmetrical pincer ligand. Chinese Chemical Letters, 2024, 35(7): 109292-. doi: 10.1016/j.cclet.2023.109292
20. [20]
  Peng Meng , Qian-Cheng Luo , Aidan Brock , Xiaodong Wang , Mahboobeh Shahbazi , Aaron Micallef , John McMurtrie , Dongchen Qi , Yan-Zhen Zheng , Jingsan Xu . Molar ratio induced crystal transformation from coordination complex to coordination polymers. Chinese Chemical Letters, 2024, 35(4): 108542-. doi: 10.1016/j.cclet.2023.108542

Get Citation

PDF

XML

Metrics

PDF Downloads(6)
Abstract views(2839)
HTML views(117)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142