DFT, TD-DFT, QTAIM and NBO investigations of the interaction between sulfur mustard and metal porphyrins induced in carbon nanocone (M-PCNC, M = Fe2+ and Mg2+)

IF 2.1 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Sulfur Chemistry Pub Date : 2025-03-04 DOI:10.1080/17415993.2025.2457347

Esmail Vessally , Bayan Azizi , Qusay Husam Aziz , Karrar R. Al-Shami , Hayder Tariq , Farnaz Behmagham , Azadeh Khanmohammadi

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引用次数: 0

Abstract

In this study, the adsorption behavior of sulfur mustard on metal porphyrins replaced in carbon nanocone (M-PCNC, M = Fe²⁺ and Mg²⁺) is explored using density functional theory (DFT) calculations. Energetics, physical parameters, and electronic properties are determined utilizing the M06-2X approach and the 6-31G(d) basis set. Based on the obtained results, the sulfur mustard exhibits strong adsorption onto the M-PCNCs, which denotes a chemisorption process between species. Furthermore, the findings suggest that the M-PCNCs are effective adsorbents in eliminating undesired sulfur mustard molecules from the surroundings. The data also show that the energy gap (or work function) of the M-PCNC structures is not affected by the adsorption of sulfur mustard, suggesting that they are unsuitable for use as sensors for the sulfur mustard in terms of electronic conductivity or work function. The UV-visible spectra of bare Fe-PCNC are also compared to its corresponding complexes, which reveals the adsorption of sulfur mustard does not alter the spectra of the Fe-PCNC and cannot act as a UV-based sensitive material for detecting sulfur mustard.

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来源期刊

Journal of Sulfur Chemistry CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

4.10

自引率

9.10%

发文量

审稿时长

6-12 weeks

期刊介绍： The Journal of Sulfur Chemistry is an international journal for the dissemination of scientific results in the rapidly expanding realm of sulfur chemistry. The journal publishes high quality reviews, full papers and communications in the following areas: organic and inorganic chemistry, industrial chemistry, materials and polymer chemistry, biological chemistry and interdisciplinary studies directly related to sulfur science. Papers outlining theoretical, physical, mechanistic or synthetic studies pertaining to sulfur chemistry are welcome. Hence the target audience is made up of academic and industrial chemists with peripheral or focused interests in sulfur chemistry. Manuscripts that truly define the aims of the journal include, but are not limited to, those that offer: a) innovative use of sulfur reagents; b) new synthetic approaches to sulfur-containing biomolecules, materials or organic and organometallic compounds; c) theoretical and physical studies that facilitate the understanding of sulfur structure, bonding or reactivity; d) catalytic, selective, synthetically useful or noteworthy transformations of sulfur containing molecules; e) industrial applications of sulfur chemistry; f) unique sulfur atom or molecule involvement in interfacial phenomena; g) descriptions of solid phase or combinatorial methods involving sulfur containing substrates. Submissions pertaining to related atoms such as selenium and tellurium are also welcome. Articles offering routine heterocycle formation through established reactions of sulfur containing substrates are outside the scope of the journal.