Molecular description of copper (I) oxide and copper (II) oxide

Wei Gao, Muhammad Imran, Muhammad Kamran Siddiqui, Muhammad Naeem, Farrukh Jamil

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

Abstract

The topological index of a molecular structure correlate certain physicochemical properties such as boiling point and stability of that molecular structure. Recently several topological indices have been introduced and studies have shown their association with certain physical and chemical properties of other molecules. Specifically, Zagreb, Atom-bound connectivity (ABC) and Sanskruti indices have been correlated with extent of branching, enthalpy and entropy of some organic molecules. In this study we have calculated Zagreb, Atom-bound connectivity (ABC) and Sanskruti indices (S) for Copper (I) oxide and Copper (II) oxide CuO. Additionally, from the experimentally available data, we calculated entropy and enthalpy per unit cell for both the oxides and compared with Atom-bound connectivity and Sanskruti indices. It appears that these indices have very poor relation with these physical properties in both oxides of copper and they may need some modifications to show considerable compliance as reported in other organic molecules.

Original languageEnglish
Pages (from-to)874-879
Number of pages6
JournalQuimica Nova
Volume41
Issue number8
DOIs
Publication statusPublished - Aug 2018

Keywords

  • Atom-bound connectivity index
  • Copper oxide
  • Molecular graphs
  • Sanskruti index
  • Zagreb indices

ASJC Scopus subject areas

  • Chemistry(all)

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