Reactivity properties and adsorption behavior of a triazole derivative - DFT and MD simulation studies

被引：18
作者：
Al-Ghulikah, Hanan A. [1 ]
Al-Mutairi, Aamal A. [2 ]
Hassan, Hanan M. [3 ]
Emam, Ali A. [4 ]
Mary, Y. Sheena [5 ]
Mary, Y. Shyma [5 ]
Armakovic, Stevan [6 ]
Armakovic, Sanja J. [7 ]
机构：
[1] Princess Nourah Bint Abdulrahman Univ, Coll Sci, Dept Chem, Riyadh 11671, Saudi Arabia
[2] Imam Mohammad Ibn Saud Islamic Univ IMSIU, Coll Sci, Dept Chem, Riyadh 11623, Saudi Arabia
[3] Delta Univ Sci & Technol, Fac Pharm, Dept Pharmacol & Biochem, Int Costal Rd, Mansoura 11152, Egypt
[4] Mansoura Univ, Fac Pharm, Dept Med Chem, Mansoura 35516, Egypt
[5] Neethinagar 64, Kollam, Kerala, India
[6] Univ Novi Sad, Fac Sci, Dept Phys, Trg D Obradovica 4, Novi Sad 21000, Serbia
[7] Univ Novi Sad, Fac Sci, Dept Chem Biochem & Environm Protect, Trg D Obradovica 3, Novi Sad 21000, Serbia
来源：
JOURNAL OF MOLECULAR LIQUIDS | 2021年 / 341卷
关键词：
DFT; Adamantly-1,2,4-triazole; ALIE; RDF; BDE; DENSITY-FUNCTIONAL THEORY; LOCAL IONIZATION ENERGIES; HOMO-LUMO ANALYSIS; FT-IR; ANTIINFLAMMATORY ACTIVITIES; PHOTOCATALYTIC DEGRADATION; AMANTADINE HYDROCHLORIDE; VIBRATIONAL ASSIGNMENTS; ANTIMICROBIAL ACTIVITY; MOLECULAR-STRUCTURE;
D O I：
10.1016/j.molliq.2021.117439
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Investigation of the local reactive properties, ALIE and Fukui functions of 3-(adamantan-1-yl)-4-phenyl-1-[(4-phenylpiperazin-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione (APMT) are reported using DFT method. The BDE for hydrogen abstraction served us to determine the mechanism of autoxidation is possible for the title molecule. The MD simulations explore the site of interactions with water molecules. The strongest noncovalent interactions occurred between the hydrogen atoms of piperazine and benzene rings. The weakest noncovalent interactions occurred between hydrogen atoms of piperazine and atoms N3 and S1. A significant decrease of density occurs at temperatures higher than 335 K, which is much higher than the temperature critical for the human body. This is an important indicator of stability for eventual practical applications of APMT for pharmaceutical purposes. Different spectroscopic and chemical properties are also investigated. (C) 2021 Elsevier B.V. All rights reserved.
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页数：10
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