Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2022

Идентификатор DOI: 10.1016/j.molstruc.2021.131720

Ключевые слова: dft, molecular docking, semiconductor, tg-dta, x-ray diffraction

Аннотация: 1,3-Benzenedimethanaminium bis(trioxonitrate), denoted by BD(NO3)2 was prepared and its structure determined by X-ray crystallography. This compound solidifies into the triclinic system and the P21/c space group with the lattice parameters a = 21.4308 (7) Å, b = 5.7255 (2) Å, c = 20.4476 (5) Å, β = 108.502 (1) °, V = 2379.28 (13) Å3, Z = 8, R = 0.047 and Rw = 0.129. In the crystal, the ions are allied by a huge number of N[sbnd]H···O hydrogen bonds, creating layers parallel to (100). These layers are associated by hydrogen bonding type C[sbnd]H···O, endorsing consequently a 3D arrangement. B3LYP/6–311++G**calculations were carried out to analyze the structure and properties of BD(NO3)2. Intermolecular contacts involved in the selection and packaging of the crystalline structure of BD(NO3)2 were investigated using fingerprint traces of the Hirshfeld surface. HOMO and LUMO analyses explain the charge transfers within the molecule. Topological analysis, RDG, molecular electrostatic potential (MEP) have been processed to calculate the intermolecular H-bonds interactions in detail. Thermal fusion and decomposition were investigated using TG, DTA and DSC measurements. Ionic conduction (H+) has been intentional in the temperature range 323 to 393 K, indicating semiconductor behavior of the material produced. Complete assignments of bands observed in the FTIR spectrum were reported together with the main force constants. The presence of dimeric species is important to explain why the intense bands predicted for the monomer due to N[sbnd]H···O[sbnd]N interactions are not observed in the experimental IR spectrum. The biological activity of BD(NO3)2 was accomplished in silico to investigate their antibacterial activity. © 2021 Elsevier B.V.

Журнал: Journal of Molecular Structure

Выпуск журнала: Vol. 1250

Номера страниц: 131720

ISSN журнала: 00222860

Издатель: Elsevier B.V.

• Gatfaoui Sofian (Univ Carthage, Fac Sci Bizerte, LR13ES08 Lab Mat Chem, Bizerte 7021, Tunisia)
• Issaoui Noureddine (Univ Monastir, Fac Sci, Lab Quantum & Stat Phys LR18ES18, Monastir 5079, Tunisia)
• Antonia Brandan Silvia (Univ Nacl Tucuman, Fac Bioquim Quim & Farm, Inst Quim Inorgan, Catedra Quim Gen, Ayacucho 471, RA-4000 San Miguel De Tucuman, Tucuman, Argentina)
• Medimagh Mouna (Univ Monastir, Fac Sci, Lab Quantum & Stat Phys LR18ES18, Monastir 5079, Tunisia)
• Al-Dossary Omar (King Saud Univ, Coll Sci, Dept Phys & Astron, POB 2455, Riyadh 11451, Saudi Arabia)
• Roisnel Thierry (Univ Rennes, ISCR Inst Sci Chim Rennes, CNRS, UMR 6226, F-35000 Rennes, France)
• Marouani Houda (Univ Carthage, Fac Sci Bizerte, LR13ES08 Lab Mat Chem, Bizerte 7021, Tunisia)
• Kazachenko Aleksandr S. (Krasnoyarsk Sci Ctr SB RAS, Inst Chem & Chem Technol SB RAS, Fed Res Ctr, Akad Gorodok 50-24, Krasnoyarsk 660036, Russia; Siberian Fed Univ, Svobodny Av 79, Krasnoyarsk 660041, Russia)

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