QUANTUM-CHEMICAL STUDY OF A NOVEL BIS-THIOUREA DERIVATIVE

Authors

  • Toshtemirov Furkat Alisher ugli 1 Автор
  • Mukhiddinov Bakhodir Fakhriddinovich 1 Автор
  • Makhsumov Abduxamit Gafurovich 1 Автор

Abstract

The present work focuses on the quantum-chemical characterization of a newly synthesized N2,N3-hexamethylene-bis-[(p-nitroaniline) N2,N3-(phenylthiourea)-urea] derivative. Density Functional Theory (DFT) calculations were carried out at the B3LYP/6-31G(d) level to investigate its molecular geometry, electronic properties, charge distribution, molecular electrostatic potential, and frontier molecular orbitals. The optimized structure demonstrated high thermodynamic stability. Mulliken population analysis revealed significant charge accumulation around heteroatoms, particularly oxygen and sulfur atoms. Electrostatic potential mapping identified the most probable reactive regions responsible for intermolecular interactions. Frontier orbital analysis showed effective electron-donating and electron-accepting capabilities, suggesting favorable adsorption behavior and potential application of the compound as a corrosion inhibitor. 

 

Downloads

Download data is not yet available.

Downloads

Published

2026-06-12

Issue

Vol. 2 No. 6 (2026)

Section

Articles

License

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

By submitting a paper to the conference organized by Academic Publishing House, the author(s) agree to the following license terms and conditions:

1. Copyright and Licensing

  1. The author(s) retain the copyright of their article.
  2. The author(s) grant Academic Publishing House a non-exclusive license to publish, distribute, and archive the submitted material in both electronic and print formats.
  3. The work will be published under the Creative Commons Attribution (CC BY 4.0) license, allowing others to share and adapt the material for any purpose, provided proper credit is given to the original author(s).

2. Author’s Responsibilities

  1. The author(s) guarantee that the submitted work is original, does not infringe any existing copyrights, and has not been published or submitted elsewhere.
  2. The author(s) confirm that all co-authors have approved the final version of the manuscript and agree with its submission and publication.
  3. The author(s) are fully responsible for the accuracy of the data, citations, and references provided in the article.

3. Publisher’s Rights

  1. Academic Publishing House reserves the right to edit, format, and make minor grammatical or layout corrections to the paper without altering its core content.
  2. The publisher has the right to include the article in indexing databases, archives, and repositories such as Google Scholar, Zenodo, OpenAIRE, and other partner platforms.
  3. The publisher may promote the paper through its website and official social media channels.

4. Open Access Policy

All conference papers are published as open access, ensuring free and permanent online access to the full text of all articles immediately upon publication.

5. Withdrawal and Retraction

If ethical misconduct, plagiarism, or data manipulation is detected, Academic Publishing House reserves the right to withdraw or retract the publication at any stage.

6. Acceptance of Terms

Submission of a manuscript to the conference implies that the author(s) have read, understood, and accepted these License Terms.

How to Cite

Toshtemirov, F., Mukhiddinov , B., & Makhsumov , A. (2026). QUANTUM-CHEMICAL STUDY OF A NOVEL BIS-THIOUREA DERIVATIVE . International Conference on Social Sciences & Humanities, 2(6), 41-44. https://uniconflix.com/index.php/ICSH/article/view/5266