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

Theoretical studies on hydroquinone-benzene clusters.

T K Manojkumar1, Dongwook Kim, Kwang S Kim

  • 1National Creative Research Initiative Center for Superfunctional Materials, Department of Chemistry, Division of Molecular and Life Sciences, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang, 790-784 Korea.

The Journal of Chemical Physics
|January 11, 2005
PubMed
Summary
This summary is machine-generated.

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

The Effectiveness of Calamansi (Citrus microcarpa) Extract in Enhancing the Shelf Life and Quality of Dakgalbi Made from Domestic Korean Chicken.

Food science of animal resources·2026
Same author

Electrochemical Strain-Release Difunctionalization of Azabicyclo-[1.1.0]butanes with Nitroarenes.

Journal of the American Chemical Society·2026
Same author

Association of anticoagulant and antiplatelet therapy with acute cerebral infarction in patients presenting with isolated vertigo or dizziness: A retrospective cohort study.

PloS one·2026
Same author

Interactive effects of wet-aging and slaughter age on physicochemical and taste-related characteristics of Hanwoo beef loin.

Food research international (Ottawa, Ont.)·2026
Same author

Regioselective Synthesis of Carborane-Fused Boralactams via Nitrenoid-Mediated B(4)-H Amidation: Access to Oxindole Bioisosteres.

Organic letters·2026
Same author

The Effect of Different Freezing and Thawing Methods on Physicochemical, Sensory, and Flavor Characteristics of Korean Native Chicken Breast.

Food science of animal resources·2026

High-level ab initio calculations reveal significant interaction between hydroquinone and benzene molecules. Dispersion forces, driven by electron correlation, are crucial for attraction, with T-shaped and parallel structures being nearly equal in energy.

Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Molecular interactions

Background:

  • Hydroquinone and benzene are aromatic organic compounds with potential for intermolecular interactions.
  • Understanding these interactions is key in fields like supramolecular chemistry and materials science.

Purpose of the Study:

  • To computationally evaluate the intermolecular interaction energy between hydroquinone and benzene.
  • To determine the preferred conformations and the nature of the binding forces.

Main Methods:

  • High-level ab initio calculations were employed.
  • Møller-Plesset second-order perturbation theory (MP2) at the complete basis set (CBS) limit was used.
  • Coupled cluster theory with single, double, and perturbatively triple excitations (CCSD(T)) was also applied.

Related Experiment Videos

Main Results:

  • The calculated binding energy between hydroquinone and benzene is greater than that of the benzene dimer.
  • The T-shaped (T-a) and parallel (P-a) conformations were found to be nearly isoenergetic.
  • Electron correlation significantly contributes to the attraction, highlighting the importance of dispersion interactions.

Conclusions:

  • The interaction between hydroquinone and benzene is substantial, influenced heavily by dispersion forces.
  • Both T-shaped and parallel conformations are energetically favorable and nearly equivalent.
  • These findings provide insights into non-covalent interactions in molecular systems.