Retracted: Crystal Structure, Hirshfeld Surface Analysis, and HOMO-LUMO Study of 4-Ethyl-5-(2-hydroxyphenyl)-2H-1,2,4-Triazole-3(4H)-Thione

Authors

  • Zeba Alam P. G. Department of Chemistry, Langat Singh College (A Constituent Unit of B.R.A. Bihar University) Muzaffarpur, Bihar-842001, India.
  • Md. Serajul Haque Faizi P. G. Department of Chemistry, Langat Singh College (A Constituent Unit of B.R.A. Bihar University) Muzaffarpur, Bihar-842001, India.
  • Asif Jamal P. G. Department of Chemistry, Langat Singh College (A Constituent Unit of B.R.A. Bihar University) Muzaffarpur, Bihar-842001, India.
  • Necmi Dege Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayis University, Atakum, Samsun 55139, Turkey.

DOI:

https://doi.org/10.9734/bpi/pcsr/v6/18373D

Abstract

An intramolecular hydrogen bonding (C H S) is found in the title compound (C10H11N3OS), which results in a thione tautomer in the solid state. The dihedral angle between the triazole and the benzene ring is found to be 85.33 (6)°. The C-H...\(\pi\)  interactions and intermolecular hydrogen bonding such as N-H...S and O-H...N. stabilize the crystal. The hirshfeld surface analysis reveals that the H-H and S-H interactions are the main contributors to the crystal packing of the title compound. The orbital energy gap between LUMO and HOMO was found to be 4.1589 eV.

 

This book chapter has been retracted.

Published

2023-02-14

How to Cite

Zeba Alam, Md. Serajul Haque Faizi, Asif Jamal, & Necmi Dege. (2023). Retracted: Crystal Structure, Hirshfeld Surface Analysis, and HOMO-LUMO Study of 4-Ethyl-5-(2-hydroxyphenyl)-2H-1,2,4-Triazole-3(4H)-Thione. Progress in Chemical Science Research Vol. 6, 70–82. https://doi.org/10.9734/bpi/pcsr/v6/18373D

Issue

Progress in Chemical Science Research Vol. 6

Section

Chapters