Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Computational study on the reaction CH2CH2 + F --> CH2CHF + H.

Ming-Bo Zhang1, Zhong-Zhi Yang

  • 1Department of Chemistry, Liaoning Normal University, Dalian, 116029, People's Republic of China.

The Journal of Physical Chemistry. A
|July 13, 2006
PubMed
Summary

This study reveals a new prereaction complex in fluorine addition to ethylene, occurring almost without a barrier. It also identifies novel decomposition pathways for the fluoroethyl radical, offering deeper insights into radical-alkene reactions.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Transition from Noncovalent Interaction to Covalent Bond Based on One-Electron Potential, Quantum Chemical Topology, and Molecular Face Theory.

The journal of physical chemistry. A·2025
Same author

Research Progressin Application of Ultrasound in the Diagnosis and Treatment of Greater Trochanteric Pain Syndrome.

Zhongguo yi xue ke xue yuan xue bao. Acta Academiae Medicinae Sinicae·2025
Same author

Origin of Enantioselectivity in Engineered Cytochrome <i>c</i>-Catalyzed Carbon-Radical FePP Hydrolysis Revealed Using QM/MM (ABEEM Polarizable Force Field) and MD Simulations.

The journal of physical chemistry. B·2024
Same author

Cervical lymph node metastasis prediction from papillary thyroid carcinoma US videos: a prospective multicenter study.

BMC medicine·2024
Same author

Correlation Between Improvement in Pain After Ultrasound-Guided Intra-articular Hip Injection and Outcomes After Arthroscopy in Patients With Femoroacetabular Impingement.

Orthopaedic journal of sports medicine·2024
Same author

Ultrasound-guided radiofrequency ablation for the treatment of papillary thyroid carcinoma: a review of the current state and future perspectives.

Ultrasonography (Seoul, Korea)·2024

Area of Science:

  • Physical Chemistry
  • Theoretical Chemistry
  • Chemical Kinetics

Background:

  • Radical addition to alkenes is theoretically challenging due to sensitivity to computational methods.
  • Previous studies on fluorine addition to ethylene used limited theoretical levels.

Purpose of the Study:

  • To thoroughly reexamine the fluorine addition to ethylene reaction mechanism.
  • To investigate the reaction at high levels of theory.
  • To elucidate the formation of the fluoroethyl radical and its subsequent decomposition.

Main Methods:

  • Geometry optimizations and energy calculations using high levels of theory, including CCSD(T)/aug-cc-pVDZ//CCSD/6-31G(d,p).
  • Analysis of reaction pathways and transition structures.
  • Visualization using molecular intrinsic characteristic contour (MICC) and electron density mapping.

Related Experiment Videos

Main Results:

  • Identified a novel prereaction complex with C2v symmetry in fluorine addition to ethylene.
  • The complex forms a fluoroethyl radical with minimal barrier and significant exothermicity (41.49 kcal/mol).
  • Discovered direct and indirect decomposition pathways for the fluoroethyl radical, with an energy release of 10.33 kcal/mol for direct H atom departure.

Conclusions:

  • The fluorine addition to ethylene proceeds via a reactant-like transition structure.
  • New insights into the reaction mechanism, including a previously unreported indirect decomposition pathway, were provided.
  • Strong interpolarization and electron transfer occur during the approach of fluorine and ethylene.