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

Coding and ordering Kekulé structures.

Ante Milicević1, Sonja Nikolić, N Trinajstić

  • 1The Rugjer Bosković Institute, P.O. Box 180, HR-10002 Zagreb, Croatia.

Journal of Chemical Information and Computer Sciences
|March 23, 2004
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

Variation in thermal plasticity of larval morphology among crested newt species and their reciprocal hybrids (Salamandridae: Triturus).

Journal of thermal biology·2026
Same author

Peculiarities of 7-hydroxyflavone oxidation in relation to our model for the estimation of the first oxidation potential of flavonoids.

Arhiv za higijenu rada i toksikologiju·2024
Same author

Flavonoid Oxidation Potentials and Antioxidant Activities-Theoretical Models Based on Oxidation Mechanisms and Related Changes in Electronic Structure.

International journal of molecular sciences·2024
Same author

A follow-up on the hesperetin issue in modelling the first electrochemical oxidation potential and antioxidant activity of flavonoids.

Arhiv za higijenu rada i toksikologiju·2024
Same author

Estimating flavonoid oxidation potentials: mechanisms and charge-related regression models.

Arhiv za higijenu rada i toksikologiju·2023
Same author

Evaluation of the Key Structural Features of Various Butyrylcholinesterase Inhibitors Using Simple Molecular Descriptors.

Molecules (Basel, Switzerland)·2022

This study introduces numerical Kekulé structures for coding geometrical Kekulé structures in polycyclic conjugated systems. Numerical codes offer a systematic way to order these structures, even for complex molecules like benzenoid hydrocarbons.

Area of Science:

  • * Organic Chemistry
  • * Theoretical Chemistry
  • * Computational Chemistry

Background:

  • * Kekulé structures are fundamental to understanding the aromaticity and electronic properties of conjugated molecules.
  • * Existing methods for classifying and ordering Kekulé structures can be complex, especially for larger polycyclic systems.

Purpose of the Study:

  • * To introduce and explore the concept of numerical Kekulé structures.
  • * To develop a systematic method for coding and ordering geometrical Kekulé structures.
  • * To investigate the applicability of numerical Kekulé structures across various classes of polycyclic conjugated systems.

Main Methods:

  • * Application of numerical Kekulé structure concept to catacondensed, pericondensed, and fully arenoid benzenoid hydrocarbons, thioarenoids, and [N]phenylenes.

Related Experiment Videos

  • * Analysis of the relationship between numerical and geometrical Kekulé structures.
  • * Development of strategies for reconstructing geometrical structures from numerical codes.

    • Main Results:

    • * Numerical Kekulé structures provide a viable coding and ordering system for geometrical Kekulé structures in diverse polycyclic conjugated systems.
    • * Reconstruction of geometrical Kekulé structures from numerical codes is straightforward for catacondensed systems.
    • * For pericondensed benzenoid hydrocarbons, a combination of Wiswesser codes and numerical codes is required for reconstruction, with methods to resolve ambiguities arising from multiple geometrical structures per numerical code.

    Conclusions:

    • * Numerical Kekulé structures offer a powerful and generalizable tool for the systematic study of conjugated molecules.
    • * The proposed coding system simplifies the analysis and comparison of Kekulé structures.
    • * Challenges in reconstructing structures for pericondensed systems are addressed, enhancing the utility of the numerical approach.