Crystal Structure, Hirshfeld Surface Analysis, and HOMO-LUMO Study of 4-Ethyl-5-(2-hydroxyphenyl)-2H-1,2,4-Triazole-3(4H)-Thione | Chapter 6 | Progress in Chemical Science Research Vol. 6

 An intramolecular hydrogen fastening (C H S) is about the title compound (C10H11N3OS), that results in a thione tautomer in the hard state. The dihedral angle middle from two points the triazole and the benzene ring is establish expected 85.33 (6)°. The C-H... π  interplays and intermolecular hydrogen sticking in the way that N-H...S and O-H...N. sustain the clear. The hirshfeld surface study tells that the H-H and S-H interplays are the main subscribers to the clear Styrofoam of the title compound. The at fixed intervals strength breach 'tween LUMO and HOMO was erect expected 4.1589 eV.

Author(s) Details:

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.

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