Home

Citation: ZHANG Cai-Yun, CUI Li-Ya, WU Hai-Shun. Structure and Stability of Endohedral Complexes X@(HAlNH)₁₂ (X=Be,Mg, Ca, Zn, Al+, Ga+)[J]. Acta Physico-Chimica Sinica, ;2008, 24(03): 405-410. doi: 10.3866/PKU.WHXB20080309 shu

Structure and Stability of Endohedral Complexes X@(HAlNH)₁₂ (X=Be,Mg, Ca, Zn, Al+, Ga+)

1.
Institute of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China

Received Date: 12 October 2007
Available Online: 7 January 2008

Based on our previous researchwork of closo-hedral cluster (HAlNH)12, the geometries, natural bond orbital, vibrational frequency, energetic parameters, magnetic shielding constants, and nucleus independent chemical shifts of stable endohedral X@(HAlNH)12 complexes (X=Be, Mg, Ca, Zn, Al+, Ga+) were studied at the B3LYP/6-31G(d) level of density functional theory. The transition states (TS) of guest X shifting from the cage center toward a face of six-membered ring were investigated by the QST3 method of Gaussian 03 package and demonstrated with intrinsic reaction coordinate (IRC). It was found that the X@(HAlNH)12 complexes (X=Be,Mg, Zn, Al+, Ga+) were kinetically stable structures, and the complex Ga+@(HAlNH)12 was energetically favorable than the other complexes in thermodynamics.
- Structure and stability; Inclusion energy; Deformation energy; Nucleus independent chemical shifts; Exit transition state
1. [1]
  Jiying Liu , Zehua Li , Wenjing Zhang , Donghui Wei . Molecular Orbital and Nucleus-Independent Chemical Shift Calculations for C₆H₆ and B₁₂H₁₂^2-: A Computational Chemistry Experiment. University Chemistry, 2025, 40(3): 186-192. doi: 10.12461/PKU.DXHX202406085
2. [2]
  Yawen Guo , Dawei Li , Yang Gao , Cuihong Li . Recent Progress on Stability of Organic Solar Cells Based on Non-Fullerene Acceptors. Acta Physico-Chimica Sinica, 2024, 40(6): 2306050-0. doi: 10.3866/PKU.WHXB202306050
3. [3]
  Mingxuan Qi , Lanyu Jin , Honghe Yao , Zipeng Xu , Teng Cheng , Qi Chen , Cheng Zhu , Yang Bai . Recent progress on electrical failure and stability of perovskite solar cells under reverse bias. Acta Physico-Chimica Sinica, 2025, 41(8): 100088-0. doi: 10.1016/j.actphy.2025.100088
4. [4]
  Lianghong Ye , Junqing Ni , Zhongyi Yan , Zhanming Zhang , Can Zhu , Mo Sun . Chemical Fuel-Driven Non-Equilibrium Color Change. University Chemistry, 2025, 40(3): 349-354. doi: 10.12461/PKU.DXHX202406109
5. [5]
  Renqing Lü , Shutao Wang , Fang Wang , Guoping Shen . Computational Chemistry Aided Organic Chemistry Teaching: A Case of Comparison of Basicity and Stability of Diazine Isomers. University Chemistry, 2025, 40(3): 76-82. doi: 10.12461/PKU.DXHX202404119
6. [6]
  Wentao Xu , Xuyan Mo , Yang Zhou , Zuxian Weng , Kunling Mo , Yanhua Wu , Xinlin Jiang , Dan Li , Tangqi Lan , Huan Wen , Fuqin Zheng , Youjun Fan , Wei Chen . Bimetal Leaching Induced Reconstruction of Water Oxidation Electrocatalyst for Enhanced Activity and Stability. Acta Physico-Chimica Sinica, 2024, 40(8): 2308003-0. doi: 10.3866/PKU.WHXB202308003
7. [7]
  Baitong Wei , Jinxin Guo , Xigong Liu , Rongxiu Zhu , Lei Liu . Theoretical Study on the Structure, Stability of Hydrocarbon Free Radicals and Selectivity of Alkane Chlorination Reaction. University Chemistry, 2025, 40(3): 402-407. doi: 10.12461/PKU.DXHX202406003
8. [8]
  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
9. [9]
  Ying Liang , Yuheng Deng , Shilv Yu , Jiahao Cheng , Jiawei Song , Jun Yao , Yichen Yang , Wanlei Zhang , Wenjing Zhou , Xin Zhang , Wenjian Shen , Guijie Liang , Bin Li , Yong Peng , Run Hu , Wangnan Li . Machine learning-guided antireflection coatings architectures and interface modification for synergistically optimizing efficient and stable perovskite solar cells. Acta Physico-Chimica Sinica, 2025, 41(9): 100098-0. doi: 10.1016/j.actphy.2025.100098
10. [10]
  Ling Li . A Preliminary Exploration of AI-Enabled Teaching Reform in Chemistry History Course. University Chemistry, 2025, 40(9): 76-86. doi: 10.12461/PKU.DXHX202411058
11. [11]
  Jing SU , Bingrong LI , Yiyan BAI , Wenjuan JI , Haiying YANG , Zhefeng Fan . Highly sensitive electrochemical dopamine sensor based on a highly stable In-based metal-organic framework with amino-enriched pores. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1337-1346. doi: 10.11862/CJIC.20230414
12. [12]
  Honglian Liang , Xiaozhe Kuang , Fuping Wang , Yu Chen . Exploration and Practice of Integrating Ideological and Political Education into Physical Chemistry: a Case on Surface Tension and Gibbs Free Energy. University Chemistry, 2024, 39(10): 433-440. doi: 10.12461/PKU.DXHX202405073
13. [13]
  Xiaojing Tian , Zhichun Huang , Qingsong Zhang , Xu Wang , Ning Yang , Nanping Deng . PNIPAm Thermo-Responsive Nanofibers Mats: Morphological Stability and Response Behavior under Cross-Linking. Acta Physico-Chimica Sinica, 2024, 40(4): 2304037-0. doi: 10.3866/PKU.WHXB202304037
14. [14]
  Shiqi Zhang , Heng Zhang , Aiwen Lei . 从物理化学的角度看化学能的利用. University Chemistry, 2025, 40(6): 310-315. doi: 10.12461/PKU.DXHX202408124
15. [15]
  Daming Zhang , Zhiwei Niu , Qiang Jin , Zongyuan Chen , Zhijun Guo . Eu(III)-硅酸盐胶体的制备与稳定性研究——一个由科研成果转化的放射化学综合实验的设计. University Chemistry, 2025, 40(6): 183-192. doi: 10.12461/PKU.DXHX202408058
16. [16]
  Jiaxi Xu , Yuan Ma . Influence of Hyperconjugation on the Stability and Stable Conformation of Ethane, Hydrazine, and Hydrogen Peroxide. University Chemistry, 2024, 39(11): 374-377. doi: 10.3866/PKU.DXHX202402049
17. [17]
  Yameen Ahmed , Xiangxiang Feng , Yuanji Gao , Yang Ding , Caoyu Long , Mustafa Haider , Hengyue Li , Zhuan Li , Shicheng Huang , Makhsud I. Saidaminov , Junliang Yang . Interface Modification by Ionic Liquid for Efficient and Stable FAPbI₃ Perovskite Solar Cells. Acta Physico-Chimica Sinica, 2024, 40(6): 2303057-0. doi: 10.3866/PKU.WHXB202303057
18. [18]
  Meirong Cui , Mo Xie , Jie Chao . Design and Reflections on the Integration of Artificial Intelligence in Physical Chemistry Laboratory Courses. University Chemistry, 2025, 40(5): 291-300. doi: 10.12461/PKU.DXHX202412015
19. [19]
  Bingbing Chen , Xuzhen Wang , Chuan Shi , Fuping Tian . Digital Empowerment: Reshaping the New Paradigm of Ideological and Political Education in Physical Chemistry Courses. University Chemistry, 2025, 40(9): 61-68. doi: 10.12461/PKU.DXHX202411002
20. [20]
  Daxin Liang , Yudong Li , Haiyue Yang , Bailing Chen , Zhiming Liu , Chengyu Wang . Reform and Practice of an AI-Empowered “Learning-Understanding-Application” Training Model in Materials Chemistry Education. University Chemistry, 2025, 40(9): 253-263. doi: 10.12461/PKU.DXHX202503020

Get Citation

PDF

XML

Metrics

PDF Downloads(2248)
Abstract views(3335)
HTML views(29)

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

Structure and Stability of Endohedral Complexes X@(HAlNH)12 (X=Be,Mg, Ca, Zn, Al+, Ga+)

Metrics

通讯作者: 陈斌, bchen63@163.com

Structure and Stability of Endohedral Complexes X@(HAlNH)₁₂ (X=Be,Mg, Ca, Zn, Al+, Ga+)