Home

Citation: Deng Ke-Jian, Shen Rui-Man, Lan Yi-Ling, Han Shi-Gang. Force Field Parameterization of N,N' Two-center Three Electrons Bond in Molecular Mechanics[J]. Acta Physico-Chimica Sinica, ;1995, 11(11): 1036-1039. doi: 10.3866/PKU.WHXB19951115 shu

Force Field Parameterization of N,N' Two-center Three Electrons Bond in Molecular Mechanics

1.
Department of Chemistry,South-Central Institute for Nationalities,Wuhan 430073

Received Date: 12 December 1994
Available Online: 15 November 1995

A set of force field parameters for the radical cation of diazabicycle alkane are derived by "substracting" nonbonded molecular mechanics energies (MM2 method) from corresponding molecular orbital energies (MNDO method) using a model compound containing the chemical structure to be parameterized. A general discussion of the N, N’ two-center three electrones bond in radical cations. The results are satisfactory.
- MM2,
- MNDO,
- Two-center three electrons bond
1. [1]
  Ximeng CHI , Jianwei WEI , Yunyun WANG , Wenxin DENG , Jiayi DAI , Xu ZHOU . First-principles study of the electronic structure and optical properties of Au and I doped-inorganic lead-free double perovskite Cs₂NaBiCl₆. Chinese Journal of Inorganic Chemistry, 2025, 41(7): 1371-1379. doi: 10.11862/CJIC.20240401
2. [2]
  Qi Wu , Changhua Wang , Yingying Li , Xintong Zhang . Enhanced photocatalytic synthesis of H₂O₂ by triplet electron transfer at g-C₃N₄@BN van der Waals heterojunction interface. Acta Physico-Chimica Sinica, 2025, 41(9): 100107-0. doi: 10.1016/j.actphy.2025.100107
3. [3]
  Liuchuang Zhao , Wenbo Chen , Leqian Hu . Discussion on Improvement of Teaching Contents about Common Evaluation Parameters in Analytical Chemistry. University Chemistry, 2024, 39(2): 379-391. doi: 10.3866/PKU.DXHX202308079
4. [4]
  Jiageng Li , Putrama . 数值积分耦合非线性最小二乘法一步确定反应动力学参数. University Chemistry, 2025, 40(6): 364-370. doi: 10.12461/PKU.DXHX202407098
5. [5]
  Ziyu Bai , Jiaxin Zhou , Sisi Zhao , Siyu Teng , Xinxin Li , Xiting Wang , Yuwei Dong , Zhen Zhao . Delving into the Captivating Color Transformation of Cobalt: Digital Empowerment of Intelligent Visual Robot Monitoring System for Measuring Thermodynamic Parameters. University Chemistry, 2026, 41(1): 122-132. doi: 10.12461/PKU.DXHX202505103
6. [6]
  Xiaochuang Di , Mushan Yuan , Junyu Lu , Shenquan Yang , Cuiqing Zhou , Yang Chen , Huawei Zou . Navigating the continuous parameter space for ultra-broadband microwave absorption: a sequence-aware deep learning and evolutionary optimization approach. Acta Physico-Chimica Sinica, 2026, 42(9): 100270-0. doi: 10.1016/j.actphy.2026.100270
7. [7]
  Xuzhen Wang , Xinkui Wang , Dongxu Tian , Wei Liu . Enhancing the Comprehensive Quality and Innovation Abilities of Graduate Students through a “Student-Centered, Dual Integration and Dual Drive” Teaching Model: A Case Study in the Course of Chemical Reaction Kinetics. University Chemistry, 2024, 39(6): 160-165. doi: 10.3866/PKU.DXHX202401074
8. [8]
  Jin Yan , Chengxia Tong , Yajie Li , Yue Gu , Xuejian Qu , Shigang Wei , Wanchun Zhu , Yupeng Guo . Construction of a “Dual Support, Triple Integration” Chemical Safety Practical Education System. University Chemistry, 2024, 39(7): 69-75. doi: 10.12461/PKU.DXHX202405008
9. [9]
  Linghua Chen . 基于双联动“三学”模式的食品专业分析化学教学改革. University Chemistry, 2025, 40(8): 78-91. doi: 10.12461/PKU.DXHX202409095
10. [10]
  Jiali Lin , Shuting Wu , Cheng Zheng , Zian Lin , Qiaohua Wei , Shoutian Zheng . Construction and Practice of National Chemical Experiment Teaching Demonstration Center in Local Universities under the Background of “Double First-Class”. University Chemistry, 2024, 39(7): 129-139. doi: 10.12461/PKU.DXHX202405043
11. [11]
  Xueqi Yang , Juntao Zhao , Jiawei Ye , Desen Zhou , Tingmin Di , Jun Zhang . 调节NNU-55(Fe)的d带中心以增强CO₂吸附和光催化活性. Acta Physico-Chimica Sinica, 2025, 41(7): 100074-0. doi: 10.1016/j.actphy.2025.100074
12. [12]
  Fei Xie , Chengcheng Yuan , Haiyan Tan , Alireza Z. Moshfegh , Bicheng Zhu , Jiaguo Yu . d-Band Center Regulated O₂ Adsorption on Transition Metal Single Atoms Loaded COF: A DFT Study. Acta Physico-Chimica Sinica, 2024, 40(11): 2407013-0. doi: 10.3866/PKU.WHXB202407013
13. [13]
  Congqi Zhu , Bo Liu , Ruchun Li . Dual active sites enhancing alkaline H₂-production performance. Acta Physico-Chimica Sinica, 2025, 41(11): 100146-0. doi: 10.1016/j.actphy.2025.100146
14. [14]
  Cuijuan Xuan , Jie Wang , Li Yin , Xiuling Xu , Fengyu Du , Lubin Xu , Liangyu Gong . Construction and practice of a “dual-perspective three-dimensional” experimental teaching model enabled by AI-quantum chemistry synergy in the context of new agricultural science. University Chemistry, 2026, 41(7): 67-75. doi: 10.12461/PKU.DXHX202506031
15. [15]
  Linfeng Xiao , Wanlu Ren , Shishi Shen , Mengshan Chen , Runhua Liao , Yingtang Zhou , Xibao Li . Enhancing Photocatalytic Hydrogen Evolution through Electronic Structure and Wettability Adjustment of ZnIn₂S₄/Bi₂O₃ S-Scheme Heterojunction. Acta Physico-Chimica Sinica, 2024, 40(8): 2308036-0. doi: 10.3866/PKU.WHXB202308036
16. [16]
  Yuan Xue , Yanjun Zhang , Jun Du , Zushun Xu , Guangfu Liao , Qing Li . Introducing dual-functional site on carbon nitride: steering carrier migration and O₂ activation for boosted H₂O₂ photosynthesis. Acta Physico-Chimica Sinica, 2026, 42(9): 100311-0. doi: 10.1016/j.actphy.2026.100311
17. [17]
  Yajin Li , Huimin Liu , Lan Ma , Jiaxiong Liu , Dehua He . Photothermal Synthesis of Glycerol Carbonate via Glycerol Carbonylation with CO₂ over Au/Co₃O₄-ZnO Catalyst. Acta Physico-Chimica Sinica, 2024, 40(9): 2308005-0. doi: 10.3866/PKU.WHXB202308005
18. [18]
  Yaqian Zhou , Chunxin Zhao , Dan Zhang , Zhe Liu , Tianlong Zhang , Bin Cui , Yan Li . “Education-Access-Supervision” Trilateral Laboratory Safety Management Model: A Case of the National Demonstration Center for Experimental Chemistry Education at Northwest University. University Chemistry, 2025, 40(11): 346-353. doi: 10.12461/PKU.DXHX202506078
19. [19]
  Dawei Zhang , Lei Zhang , Yibo Zhou , Yajie Li , YuPeng Guo . Developing a “One Core, Three Dimensions, Five Integrations” Chemistry Curriculum System for Non-Chemistry Majors at Jilin University. University Chemistry, 2025, 40(12): 147-156. doi: 10.12461/PKU.DXHX202510089
20. [20]
  Yi Yang , Xin Zhou , Miaoli Gu , Bei Cheng , Zhen Wu , Jianjun Zhang . Femtosecond transient absorption spectroscopy investigation on ultrafast electron transfer in S-scheme ZnO/CdIn₂S₄ photocatalyst for H₂O₂ production and benzylamine oxidation. Acta Physico-Chimica Sinica, 2025, 41(6): 100064-0. doi: 10.1016/j.actphy.2025.100064

Get Citation

PDF

XML

Metrics

PDF Downloads(2264)
Abstract views(3492)
HTML views(44)

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