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
-
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%.
-
-
-
[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) 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) Metropolis, N.; Ulam, S. The monte carlo method. J. Am. Stat. Assoc. 1949, 247, 335-341.
-
[4]
(4) Alder, B. J.; Wainwright, T. E. Studies in molecular dynamics. I. General method. J. Chem. Phys. 1959, 2, 459-466.
-
[5]
(5) Hinchliffe, A. Molecular modelling for beginners, second edition. John Wiley & Sons Ltd: United Kingdom, 2008, p135-150.
-
[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) Kwag, G. A highly reactive and monomeric neodymium catalyst. Macromolecules 2002, 35, 4875-4879.
-
[8]
(8) Allouche, A. R. Gabedit - A graphical user interface for computational chemistry softwares. J. Comput. Chem. 2011, 32, 174-182.
-
[9]
(9) Stewart, J. J. P. MOPAC2012, Molecular Orbital PACkage. Stewart Computational Chemistry, Colorado Springs, CO, USA 2012.
-
[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) 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) 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]
Pei-Ying ZHAN , Wan-Zhong FENG , Xiu-Mei LI , Bo LIU . A New Pyridine-3, 4-dicarboxylic Acid Bridged Zinc(Ⅱ) Coordination Complex: Crystal Structure, Quantum Chemistry and Luminescence Property. Chinese Journal of Structural Chemistry, 2021, 40(8): 1039-1046. doi: 10.14102/j.cnki.0254–5861.2011–3092
-
[2]
Lei Zhang , Xu Feng Ni , Wei Lin Sun , Zhi Quan Shen . Polymerization of isoprene catalyzed by neodymium heterocyclic Schiff base complex. Chinese Chemical Letters, 2008, 19(6): 734-738. doi: 10.1016/j.cclet.2008.03.007
-
[3]
Min Bo CHEN , Kui GAO , Ya Min NI . SEMI-EMPIRICAL QUANTUM CHEMISTRY STUDY ON ELECTROCHEMICAL REDUCTION OF DIMETHYLGLYOXIMATONICKEL. Chinese Chemical Letters, 1996, 7(7): 643-646.
-
[4]
Li-Hai FU , Xiu-Mei LI , Bo LIU , Shi ZHOU . Two Copper Coordination Polymers: Crystal Structure and Quantum Chemistry Calculation. Chinese Journal of Inorganic Chemistry, 2022, 38(11): 2249-2258. doi: 10.11862/CJIC.2022.220
-
[5]
Xiu Weng HAN , Jian Yi NI , Xi Jia MIAO , Jie Han HU , Jian ZHUANG , Guan Hong WENG , Xiao Mao ZHONG , Jun Den YANG , Xiang Peng DAI , Hong WANG , Chuan Ze SHEN . THE NMR CONFORMATIONAL STUDIES OF BACITRACIN A. Chinese Chemical Letters, 1993, 4(5): 427-430.
-
[6]
YU Jiang-Xi , KUANG Dai-Zhi , FENG Yong-Lan , ZHU Xiao-Ming , JIANG Wu-Jiu , ZHANG Fu-Xing . Solvothermal Syntheses, Crystal Structures, Thermal Stability and Quantum Chemistry of Dinuclear Trialkyltin Complexes Constructed by Camphoric Acid. Chinese Journal of Structural Chemistry, 2014, 33(10): 1521-1526.
-
[7]
Yun TANG , Kai Xian CHEN , Hua Liang JIANG , Guo Zhang JIN , Ru Yun JI . STUDIES ON DOPAMINE RECEPTORS AND TETRAHYDROPROTOBERBERINES.Ⅱ.QUANTUM CHEMISTRY OF LIGAND-RECEPTOR INTERACTION. Chinese Chemical Letters, 1996, 7(3): 245-248.
-
[8]
Lin Feng LI , Xian Zhang GU , Mu Zhen LIAO , Guo Shi WU . A QUANTUM CHEMISTRY STUDY ON THE SIZE-DEPENDENCE OF THE CHEMISORPTION OF AMMONIA AND CARBON MONOXIDE ON ALUMINUM CLUSTERS. Chinese Chemical Letters, 1991, 2(3): 253-254.
-
[9]
Yu-Xing TAN , Xiao-Long NAN , Yan-Liang TAN , Zhi-Jian ZHANG , Wu-Jiu JIANG . Self-assembly Syntheses, Crystal Structures and Quantum Chemistry of Two UO22+ Complexes. Chinese Journal of Structural Chemistry, 2021, 40(12): 1673-1679. doi: 10.14102/j.cnki.0254-5861.2011-3223
-
[10]
Ya-Ru PAN , Xiu-Mei LI , Bo LIU , Shi ZHOU . Synthesis, Crystal Structure and Quantum Chemistry of a Pb(Ⅱ) Coordination Polymer Based on Adipic Acid and Phenanthroline Derivatives. Chinese Journal of Structural Chemistry, 2021, 40(11): 1482-1488. doi: 10.14102/j.cnki.0254-5861.2011-3195
-
[11]
Li Rong Wang , Zhen Hua Liang , Xu Feng Ni , Zhi Quan Shen . Synthesis, characterization of neodymium chloride complex of amine-bis(phenolate) ligand and its reactivity in the ring-opening polymerization of ε-caprolactone. Chinese Chemical Letters, 2011, 22(2): 249-252. doi: 10.1016/j.cclet.2010.09.031
-
[12]
Huan ZHENG , Yuan JIAO , Si-Si FENG . Synthesis, Structure, Luminescence, Photocatalytic and Magnetic Properties of a Neodymium Complex Constructed from Biphenyl-3, 4', 5-tricarboxylic Acid. Chinese Journal of Inorganic Chemistry, 2021, 37(9): 1691-1699. doi: 10.11862/CJIC.2021.193
-
[13]
Mei Zheng LIU , Chuan LI , Biao YU , Ming Bo CHENG , Chuan Li FENG , Yong Zheng HUI . Conformational Analysis of Two Diosgenyl Saponins. Chinese Chemical Letters, 1997, 8(9): 785-788.
-
[14]
Jing Tao WANG , Xiang Yun WANG , Yuan Fang LIU . Preparation and Biological Distribution of New BATOs. Chinese Chemical Letters, 1997, 8(1): 81-82.
-
[15]
Chuan Pu LIU , Xiang Yang LI , Jing Zhong GUO , Yue Shu GU , Xue Chu LI , Guan Lin SHEN , Hong CHEN . The Effect of the CO(a3П) Vibrational Population on the CO(a3П)+NO(X3П) Energy Transfer Reaction. Chinese Chemical Letters, 1996, 7(9): 855-858.
-
[16]
Luo Huiyun , Yin Hongli , Tang Chaojun , Wang Ping , Liang Feng . Synthesis of cyclic peptide reniochalistatin E and conformational isomers. Chinese Chemical Letters, 2018, 29(7): 1143-1146. doi: 10.1016/j.cclet.2018.05.033
-
[17]
Qi Yu ZHENG , Chuan Feng CHEN , Zhi Tang HUANG . Synthesis and Conformational Properties of Bis(calix[4]arene). Chinese Chemical Letters, 2002, 13(6): 525-527.
-
[18]
Fu An KANG , Cheng Lie YIN . Conformational Analysis of γ-Butyrolactones by Nuclear Magnetic Resonance Spectroscopy. Chinese Chemical Letters, 1997, 8(10): 885-888.
-
[19]
Xiao Zhen YANG , Qun LU , Ye CHAI , Shan Nong ZHU , Fu Zhou WU , Rong Ben ZHANG , Ying Yan JIANG . CONFORMATIONAL CHANGE IN MESOGENIC CORES OF DISCOTIC LIQUID CRYSTALS. Chinese Chemical Letters, 1992, 3(2): 123-126.
-
[1]
Metrics
- PDF Downloads(6)
- Abstract views(2414)
- HTML views(89)