IDEAS home Printed from https://ideas.repec.org/a/gam/jmathe/v8y2020i3p312-d326729.html
   My bibliography  Save this article

Novel Face Index for Benzenoid Hydrocarbons

Author

Listed:
  • Muhammad Kamran Jamil

    (Department of Mathematics, Riphah Institute of Computing and Applied Sciences, Riphah International University, 14 Ali Road, 54000 Lahore, Pakistan
    Department of Mathematical Sciences, College of Sciences, United Arab Emirates University, 15258 Al Ain, UAE)

  • Muhammad Imran

    (Department of Mathematical Sciences, College of Sciences, United Arab Emirates University, 15258 Al Ain, UAE
    Department of Mathematics, School of Natural Sciences, NUST, 44000 Islamabad, Pakistan)

  • Kanza Abdul Sattar

    (Department of Mathematics, Riphah Institute of Computing and Applied Sciences, Riphah International University, 14 Ali Road, 54000 Lahore, Pakistan)

Abstract

A novel topological index, the face index ( F I ), is proposed in this paper. For a molecular graph G , face index is defined as F I ( G ) = ∑ f ∈ F ( G ) d ( f ) = ∑ v ∼ f , f ∈ F ( G ) d ( v ) , where d ( v ) is the degree of the vertex v . The index is very easy to calculate and improved the previously discussed correlation models for π - e l e c t r o n energy and boiling point of benzenoid hydrocarbons. The study shows that the multiple linear regression involving the novel topological index can predict the π -electron energy and boiling points of the benzenoid hydrocarbons with correlation coefficient r > 0.99 . Moreover, the face indices of some planar molecular structures such as 2-dimensional graphene, triangular benzenoid, circumcoronene series of benzenoid are also investigated. The results suggest that the proposed index with good correlation ability and structural selectivity promised to be a useful parameter in QSPR/QSAR.

Suggested Citation

  • Muhammad Kamran Jamil & Muhammad Imran & Kanza Abdul Sattar, 2020. "Novel Face Index for Benzenoid Hydrocarbons," Mathematics, MDPI, vol. 8(3), pages 1-13, March.
    • Handle: RePEc:gam:jmathe:v:8:y:2020:i:3:p:312-:d:326729
    as

    Download full text from publisher

    File URL: https://www.mdpi.com/2227-7390/8/3/312/pdf
    Download Restriction: no
    File URL: https://www.mdpi.com/2227-7390/8/3/312/
    Download Restriction: no
    ---><---

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:gam:jmathe:v:8:y:2020:i:3:p:312-:d:326729. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    We have no bibliographic references for this item. You can help adding them by using this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: MDPI Indexing Manager (email available below). General contact details of provider: https://www.mdpi.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.