Home

Citation: Zhao Yan-Ying, Liu Ya-Jun, Zheng Shi-Jun, Huang Ming-Bao, Meng Ling-Peng. DFT Study of the Pentene Radical Cations: Molecular and Hyperfine Structures[J]. Acta Physico-Chimica Sinica, ;2002, 18(12): 1081-1086. doi: 10.3866/PKU.WHXB20021206 shu

DFT Study of the Pentene Radical Cations: Molecular and Hyperfine Structures

1.
Research Institute of Computational Quantum Chemistry, Hebei Normal University, Shijiazhuang　050091;1Department of Chemistry, Graduate School, Chinese Academy of Sciences, Beijing　100039

Received Date: 19 March 2002
Available Online: 15 December 2002

The density function theory(DFT) B3LYP study on the 2-C5H10＋ and 1-C5H10＋ radical cations has been carried out. The molecular geometries for various conformations of the two cations were optimized at the B3LYP/6-31G(d, p), B3LYP/6-31＋G(d, p), B3LYP/6-311G(d, p), and B3LYP/6-311＋G(d, p) levels， and the frequency analysis calculations were performed at the B3LYP/6-311G(d, p) level. The 1-C5H10＋ ion was predicted to have a nonplanar structure, which is in contrast to the previous conclusions based on ab initio calculations. Based on the B3LYP/6-311G(d, p) geometries, the proton isotropic hyperfine coupling constants (HFCCs) were calculated at the B3LYP/6-311G(d, p) and MP2(full)/6-311G(d, p) levels. The calculated HFCCs results are in od agreement with experiment and more accurate than the previous theoretical results.
- Pentene radical cations;DFT B3LYP;Hyperfine structures
1. [1]
  Xiaochen Zhang , Fei Yu , Jie Ma . 多角度数理模拟在电容去离子中的前沿应用. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-. doi: 10.3866/PKU.WHXB202311026
2. [2]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
3. [3]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
4. [4]
  Lei Shi . Nucleophilicity and Electrophilicity of Radicals. University Chemistry, 2024, 39(11): 131-135. doi: 10.3866/PKU.DXHX202402018
5. [5]
  Xuyang Wang , Jiapei Zhang , Lirui Zhao , Xiaowen Xu , Guizheng Zou , Bin Zhang . Theoretical Study on the Structure and Stability of Copper-Ammonia Coordination Ions. University Chemistry, 2024, 39(3): 384-389. doi: 10.3866/PKU.DXHX202309065
6. [6]
  Jiajia Li , Xiangyu Zhang , Zhihan Yuan , Zhengyang Qian , Jian Zhu . 3D Printing Based on Photo-Induced Reversible Addition-Fragmentation Chain Transfer Polymerization. University Chemistry, 2024, 39(5): 11-19. doi: 10.3866/PKU.DXHX202309073
7. [7]
  Zijian Zhao , Yanxin Shi , Shicheng Li , Wenhong Ruan , Fang Zhu , Jijun Jiang . A New Exploration of the Preparation of Polyacrylic Acid by Free Radical Polymerization Based on the Concept of Green Chemistry. University Chemistry, 2024, 39(5): 315-324. doi: 10.3866/PKU.DXHX202311094
8. [8]
  Danqing Wu , Jiajun Liu , Tianyu Li , Dazhen Xu , Zhiwei Miao . Research Progress on the Simultaneous Construction of C—O and C—X Bonds via 1,2-Difunctionalization of Olefins through Radical Pathways. University Chemistry, 2024, 39(11): 146-157. doi: 10.12461/PKU.DXHX202403087
9. [9]
  Lu XU , Chengyu ZHANG , Wenjuan JI , Haiying YANG , Yunlong FU . Zinc metal-organic framework with high-density free carboxyl oxygen functionalized pore walls for targeted electrochemical sensing of paracetamol. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 907-918. doi: 10.11862/CJIC.20230431
10. [10]
  Qi Li , Pingan Li , Zetong Liu , Jiahui Zhang , Hao Zhang , Weilai Yu , Xianluo Hu . Fabricating Micro/Nanostructured Separators and Electrode Materials by Coaxial Electrospinning for Lithium-Ion Batteries: From Fundamentals to Applications. Acta Physico-Chimica Sinica, 2024, 40(10): 2311030-. doi: 10.3866/PKU.WHXB202311030
11. [11]
  Doudou Qin , Junyang Ding , Chu Liang , Qian Liu , Ligang Feng , Yang Luo , Guangzhi Hu , Jun Luo , Xijun Liu . Addressing Challenges and Enhancing Performance of Manganese-based Cathode Materials in Aqueous Zinc-Ion Batteries. Acta Physico-Chimica Sinica, 2024, 40(10): 2310034-. doi: 10.3866/PKU.WHXB202310034
12. [12]
  Limin Zhou , Yan Zhang , Yan Chen . Analysis on Fine Management of Chemical Laboratories in Universities. University Chemistry, 2024, 39(10): 143-148. doi: 10.3866/PKU.DXHX202401038
13. [13]
  Guang Huang , Lei Li , Dingyi Zhang , Xingze Wang , Yugai Huang , Wenhui Liang , Zhifen Guo , Wenmei Jiao . Cobalt’s Valor, Nickel’s Foe: A Comprehensive Chemical Experiment Utilizing a Cobalt-based Imidazolate Framework for Nickel Ion Removal. University Chemistry, 2024, 39(8): 174-183. doi: 10.3866/PKU.DXHX202311051
14. [14]
  Zhaoyang WANG , Chun YANG , Yaoyao Song , Na HAN , Xiaomeng LIU , Qinglun WANG . Lanthanide(Ⅲ) complexes derived from 4′-(2-pyridyl)-2, 2′∶6′, 2″-terpyridine: Crystal structures, fluorescent and magnetic properties. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1442-1451. doi: 10.11862/CJIC.20240114
15. [15]
  Haiyan Liu , Xiaojun Wu , Ying Yang , Qiong Ding , Faqiong Zhao . Meticulous Preparation for Basic Chemistry Experimental Teaching: a Case of Wuhan University. University Chemistry, 2024, 39(10): 318-324. doi: 10.12461/PKU.DXHX202405132
16. [16]
  Liyang ZHANG , Dongdong YANG , Ning LI , Yuanyu YANG , Qi MA . Crystal structures, luminescent properties and Hirshfeld surface analyses of three cadmium(Ⅱ) complexes based on 2-(3-(pyridin-2-yl)-1H-pyrazol-1-yl)benzoate. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1943-1952. doi: 10.11862/CJIC.20240079
17. [17]
  Yanhui XUE , Shaofei CHAO , Man XU , Qiong WU , Fufa WU , Sufyan Javed Muhammad . Construction of high energy density hexagonal hole MXene aqueous supercapacitor by vacancy defect control strategy. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1640-1652. doi: 10.11862/CJIC.20240183
18. [18]
  Hua Hou , Baoshan Wang . Course Ideology and Politics Education in Theoretical and Computational Chemistry. University Chemistry, 2024, 39(2): 307-313. doi: 10.3866/PKU.DXHX202309045
19. [19]
  Jia Yao , Xiaogang Peng . Theory of Macroscopic Molecular Systems: Theoretical Framework of the Physical Chemistry Course in the Chemistry “101 Plan”. University Chemistry, 2024, 39(10): 27-37. doi: 10.12461/PKU.DXHX202408117
20. [20]
  Mengchen Liao , Hua Yang , Younian Liu , Zhen He , Maolin Zhang , Qing Liu , Jiwen Ding . Exploration and Implementation of Refined Management Practices in Basic Organic Chemistry Laboratories. University Chemistry, 2024, 39(10): 164-173. doi: 10.3866/PKU.DXHX202403041

Get Citation

PDF

XML

Metrics

PDF Downloads(2486)
Abstract views(3878)
HTML views(16)

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

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return