Home Journals Articles Updates About
CN
image
收藏切换
Electronic structure insights into oriented external electric field effects on Diels-Alder reaction
收藏切换
PDF
Junchao LIAO1, Weijie HUANG1, Xiaofei XU1, *, Weiqiang TANG1, *, Shuangliang ZHAO2
Science & Technology Review | 2025, 43(21) : 102 - 110
Less
收藏切换
Science & Technology Review | 2025, 43(21): 102-110
• Papers •
Electronic structure insights into oriented external electric field effects on Diels-Alder reaction
Full
Junchao LIAO1, Weijie HUANG1, Xiaofei XU1, *, Weiqiang TANG1, *, Shuangliang ZHAO2
Affiliations
  • 1School of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China
  • 2College of Chemistry and Chemical Engineering, Guangxi Low−Carbon Technology and Green Chemical Materials Laboratory, Guangxi University, Nanning 530004, China
Published: 2025-11-13 doi: 10.3981/j.issn.1000-7857.2025.02.00200
Outline
收藏切换

Using Kohn–Sham density functional theory, we investigate the Diels–Alder reaction between cyclopentadiene and methyl vinyl ketone as a model system to elucidate the regulatory mechanism and microscopic origin of oriented external electric fields (OEEF) on cycloaddition reactivity. The results demonstrate that both the direction and magnitude (FZ) of the electric field significantly affect the reaction rate and selectivity: When FZ>0, the reaction rate accelerates and the endo product ratio increases, whereas FZ<0 leads to a slower reaction but favors exo product selectivity. Mechanistic analysis reveals that OEEF induces electronic polarization and decreases the HOMOCP−LUMOMVK gap, thereby improving the electron transfer capability between molecular orbitals, strengthening the interactions between bonding atoms in the transition state, and facilitating interfragment charge transfer. These effects stabilize the transition state and lower the activation barrier. Furthermore, electronic structure descriptors, including electrostatic potential, electron density difference, orbital energy gaps, fragment charges, and dipole moment, are provided to rationalize and predict the influence of OEEF on Diels−Alder reactivity.

computational chemistry  /  oriented external electric field  /  Kohn−Sham density functional theory  /  Diels−Alder reaction
Junchao LIAO, Weijie HUANG, Xiaofei XU, Weiqiang TANG, Shuangliang ZHAO. Electronic structure insights into oriented external electric field effects on Diels-Alder reaction[J]. Science & Technology Review, 2025 , 43 (21) : 102 -110 . DOI: 10.3981/j.issn.1000-7857.2025.02.00200
Appendix
Less
Year 2025 volume 43 Issue 21
PDF
717
365
Cite this Article
BibTeX
Article Info
doi: 10.3981/j.issn.1000-7857.2025.02.00200
  • Receive Date：2025-02-23
  • Online Date：2025-12-29
  • Published：2025-11-13
Article Data
Affiliations
History
  • Received：2025-02-23
  • Revised：2025-09-28
Funding
Affiliations
    1School of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China
    2College of Chemistry and Chemical Engineering, Guangxi Low−Carbon Technology and Green Chemical Materials Laboratory, Guangxi University, Nanning 530004, China
References
Share
https://castjournals.cast.org.cn/joweb/kjdb/EN/10.3981/j.issn.1000-7857.2025.02.00200
Share to
QR

Scan QR to access full text

Cite this article
BibTeX
Citations
表12种不同金属材料的力学参数
科
Family		 属数
Number of
genus		 种数
Number of
species		 占总种数比例
Percentage of
total species (%)		 属
Genus		 种数
Number of
species		 占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
关闭全屏
  • BibTeX
  • EndNote
  • RefWorks
  • TxT
Links
Articles
Latest Articles
Most Read
Collections
Updates
Events
News
Multimedia
About
About Us
Contact
No. 86 Xueyuan South Road, Haidian District, Beijing
100081
010-62199257
qkjq@cast.org.cn

Copyright © 2025 China Association for Science and Technology. All rights reserved. For all open access content, the relevant licensing terms apply.
Sponsored by the Office of the Leading Group for Cybersecurity and Informatization of CAST, and supported by Science and Technology Review Publishing House