2|4-二氯-5-硝基嘧啶甲胺化的ab initio研究

doi:10.3866/PKU.WHXB19950517

Acta Phys. -Chim. Sin. ›› 1995, Vol. 11 ›› Issue (05): 465-467.doi: 10.3866/PKU.WHXB19950517

• Note • Previous Articles Next Articles

Ab initio Study on the Amination of Methylamne and 2,4-dichoro-5-nitropyrimidine

Li Song,Yuan Yue,Wang Xiong-Li,Jiao Ke-Fang

Institute of Pharmacology and Toxicology,Academy of Military Medical Science,Beijing 100850

Received:1994-04-16 Revised:1994-07-02 Published:1995-05-15
Contact:

Abstract

Abstract:

The methylamine and 2,4-dichoro-5-intropyreddine have been optimized by ab initio method at DZ basis function level. In the equilibrium geometry of reactant(Ⅰ),there are 28.6 ° degrees of dihedral angles between the pyrimidine plane and nitro group plane. The electrostatic potentials and molecular orbital properties for the reactant(Ⅰ)and methylamine are discussed too. It can be concluded that the 4 site of reactant(Ⅰ) is easier than the 2 site to proceed amination reaction. This conclusion is in good agreement with experiment results.

Key words: Electrostatic potentials, HOMO, LUMO, Amination

Li Song,Yuan Yue,Wang Xiong-Li,Jiao Ke-Fang. Ab initio Study on the Amination of Methylamne and 2,4-dichoro-5-nitropyrimidine[J]. Acta Phys. -Chim. Sin. 1995, 11(05), 465-467. doi: 10.3866/PKU.WHXB19950517

[1]	Jingzhuo Tian, Chaohong Guan, Haobin Hu, Enzhou Liu, Dongyuan Yang. Waste plastics promoted photocatalytic H₂ evolution over S-scheme NiCr₂O₄/twinned-Cd_0.5Zn_0.5S homo-heterojunction [J]. Acta Phys. -Chim. Sin., 2025, 41(6): 100068-.
[2]	Jiaxuan Zuo, Kun Zhang, Jing Wang, Xifei Li. Nucleation Regulation and Mechanism of Precursors for Nickel Cobalt Manganese-based Cathode Materials in Lithium-Ion Batteries [J]. Acta Phys. -Chim. Sin., 2025, 41(1): 100009-.
[3]	Yucui Hou, Zhuosen He, Shuhang Ren, Weize Wu. Catalytic Oxidation of Biomass to Formic Acid under O₂ with Homogeneous Catalysts [J]. Acta Phys. -Chim. Sin., 2023, 39(9): 2212065-0.
[4]	Na Zhao, Jing Peng, Jianping Wang, Maolin Zhai. Novel Carboxy-Functionalized PVP-CdS Nanopopcorns with Homojunctions for Enhanced Photocatalytic Hydrogen Evolution [J]. Acta Phys. -Chim. Sin., 2022, 38(4): 2004046-.
[5]	Xiaoting Liu, Jincan Zhang, Heng Chen, Zhongfan Liu. Synthesis of Superclean Graphene [J]. Acta Phys. -Chim. Sin., 2022, 38(1): 2012047-.
[6]	Xuehua Zhang, Yanwei Cao, Qiongyao Chen, Chaoren Shen, Lin He. Recent Progress in Homogeneous Reductive Carbonylation of Carbon Dioxide with Hydrogen [J]. Acta Phys. -Chim. Sin., 2021, 37(5): 2007052-.
[7]	Jihong Zhang, Dichang Zhong, Tongbu Lu. Co(Ⅱ)-Based Molecular Complexes for Photochemical CO₂ Reduction [J]. Acta Phys. -Chim. Sin., 2021, 37(5): 2008068-.
[8]	Jun Ji, Xin Liu, Hao Huang, Haoran Jiang, Mingjun Duan, Benyu Liu, Peng Cui, Yingfeng Li, Meicheng Li. Recent Progress on Perovskite Homojunction Solar Cells [J]. Acta Phys. -Chim. Sin., 2021, 37(4): 2008095-.
[9]	Yi Ji, Lixin Liang, Changmiao Guo, Xinhe Bao, Tatyana Polenova, Guangjin Hou. Zero-Quantum Homonuclear Recoupling Symmetry Sequences in Solid-State Fast MAS NMR Spectroscopy [J]. Acta Physico-Chimica Sinica, 2020, 36(4): 1905029-.
[10]	Liping Kang,Gaini Zhang,Yunlong Bai,Huanjing Wang,Zhibin Lei,Zonghuai Liu. Two-Dimensional Nanosheet Hole Strategy and Their Assembled Materials for Supercapacitor Application [J]. Acta Physico-Chimica Sinica, 2020, 36(2): 1905032-.
[11]	Yuanyuan HU,Congyang WANG. Bimetallic C―H Activation in Homogeneous Catalysis [J]. Acta Physico-Chimica Sinica, 2019, 35(9): 913-922.
[12]	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.
[13]	Bihua CHEN,H. M. ELAGEED Elnazeer,Yongya ZHANG,Guohua GAO. BmmimOAc-Catalyzed Direct Condensation of 2-(Arylamino) Alcohols to Synthesize 3-Arylthiazolidine-2-thiones [J]. Acta Phys. -Chim. Sin., 2018, 34(8): 952-958.
[14]	Jie XIAO,Bo ZHANG,Zhao-Lei ZHENG. Development and Validation of a Reduced Chemical Kinetic Mechanism for HCCI Engine of Biodiesel Surrogate [J]. Acta Phys. -Chim. Sin., 2017, 33(9): 1752-1764.
[15]	Jin-Ling YIN,Jia LIU,Qing WEN,Gui-Ling WANG,Dian-Xue CAO. Phosphomolybdic Acid as a Mediator for Indirect Carbon Electrooxidation in LowTemperature Carbon Fuel Cell [J]. Acta Phys. -Chim. Sin., 2017, 33(2): 370-376.

Ab initio Study on the Amination of Methylamne and 2,4-dichoro-5-nitropyrimidine

PDF

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Metrics

Recommended 0