Complexes of 1-(2-R(F, CH3, Cl)-phenyl)-1,4-dihydro-5H-tetrazole-5-thiones with cadmium chloride: Synthesis, molecular, crystal structures and computational investigation approach

Аскеров, Ризван К.; Bakri, Youness El; Османов, В. К.; Ahmad, Sajjad; Kandasamy, Saravanan; Борисова, Г. Н.; Nazarov, Rovshan Hafiz oglu; Баранов, Е. В.; Fukin, Georgy K.; Fukina, Diana G.; Хрусталев, В. Н.; Борисов, А. В.

doi:10.1016/j.jinorgbio.2022.111791

Cited by 8 publications

(7 citation statements)

References 37 publications

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“…The hyperpolarizability of these complexes is 11.029 (I) and 4.580 × 10 -30 respectively; it shows ~ 55 and ~ 22 times higher than the urea and ~ 14 and ~ 6 times higher than the KDP. Also, these values are much higher than previously reported similar kinds of cadmium and zinc complexes 81,82 . Therefore, these metal complexes are more potent as well as effective NLO materials.…”

Section: Hirshfeld Surface Study (Hsa)contrasting

confidence: 65%

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Self-assembly of new cobalt complexes based on [Co (SCN)4], synthesis, empirical, antioxidant activity, and quantum theory investigations

Ferchichi

Makhlouf

Bakri

et al. 2022

Sci Rep

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The cobalt (II) complexes have been synthesized from the reaction of the cationic entities (3,4-dimethylaniline (1) and histamine (2)) with metallic salt CoCl2⋅6H2O and thiocyanate ion (SCN−) as a ligand in H2O/ethanolic solution and processing by the evaporation crystal growth method at room temperature to get crystals. The synthesized complex has been fully characterized by single-crystal X-ray diffraction. UV–Visible, FTIR spectroscopy, TGA analysis, and DFT circulations were also performed. The crystal structural analysis reveals that the solid (1) {[Co(SCN)4] (C8H12N)3}·Cl crystallizes in the monoclinic system with the space group P21/n and the solid (2) {[Co(SCN)4](C5H11N3)2}·2Cl crystallizes in the monoclinic space group P21/m. Metal cations are joined into corrugated chains parallel to the b-axis direction in (1) and (2) by four thiocyanate anions. The crystal structures of (1) and (2) were calculated using XRPD data, indicating that they are closely connected to the DRX mono-crystal results. Different interactions pack the system into a ring formed by N–H⋯Cl and N–H⋯S hydrogen bonds. C–H⋯π and the π⋯π stacking of anilinuim ring for (1) and N–H⋯S intermolecular interactions for (1) and (2) increase the crystals' robustness. Hirshfeld surface analysis cum 2D fingerprint plots visualize the main intermolecular interactions with their contributions in the solid-state phase. The molecular geometries of both complexes obtained from the crystal structure were used for quantum chemical calculation. Here, frontier orbital analysis and electrostatic potential illustrate the chemical reactivities of metal–organic complexes. QTAIM and NCI analysis reveal the strength of interactions at the electronic level.

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Section: Hirshfeld Surface Study (Hsa)contrasting

confidence: 65%

“…The coordination bonds and their stability in the organometallic compounds are characterized by the strength of interactions in the synthesized complexes 81,82 . Therefore, NBO analysis of both metal complexes was performed at same level as the DFT method.…”

Section: Hirshfeld Surface Study (Hsa)mentioning

confidence: 99%

Self-assembly of new cobalt complexes based on [Co (SCN)4], synthesis, empirical, antioxidant activity, and quantum theory investigations

Ferchichi

Makhlouf

Bakri

et al. 2022

Sci Rep

Self Cite

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“…Their different HOMO–LUMO ΔE represent the hard–soft, acid–base characteristics of the molecule. In such a way, the low gap energies identified in this study reflected the high chemical reactivity, optical polarizability, and low kinetic stability of the three metal complexes [ 97 ]. In other words, a molecule with a higher HOMO and a lower LUMO energy level has a higher chemical reactivity.…”

Section: Resultsmentioning

confidence: 99%

“…In addition, the electron affinity (EA) and electronegativity (χ) of all six complexes were quite low compared to the ionization energy (IE). The current molecular orbital analysis also showed that the level of the frontier orbitals and low-energy electronic transitions were almost similar, suggesting the low energy intra-ligand charge transfer states of the metal complexes [95,97]. The EHOMO descriptor is related to the ability of the molecules to donate electrons to empty molecular orbitals with low energy, and the ELUMO descriptor indicates the electronaccepting affinity [96].…”

Section: Virtual Screening and Complexation Potential Predictions Usi...mentioning

confidence: 91%

“…As soft metals normally have a filled d subshell, according to Lancashire (https://chem.libretexts.org/, assessed on 3 March 2023), the π interactions play an important role in metal-to-ligand bonding. Complexes of three coumarins with softer metals are more stable based on the electrostatic interactions [95,97].…”

Section: Virtual Screening and Complexation Potential Predictions Usi...mentioning

confidence: 99%

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Stability Constant and Potentiometric Sensitivity of Heavy Metal–Organic Fluorescent Compound Complexes: QSPR Models for Prediction and Design of Novel Coumarin-like Ligands

Diem-Tran,

Ho,

Tuan

et al. 2023

Toxics

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Industrial wastewater often consists of toxic chemicals and pollutants, which are extremely harmful to the environment. Heavy metals are toxic chemicals and considered one of the major hazards to the aquatic ecosystem. Analytical techniques, such as potentiometric methods, are some of the methods to detect heavy metals in wastewaters. In this work, the quantitative structure–property relationship (QSPR) was applied using a range of machine learning techniques to predict the stability constant (logβML) and potentiometric sensitivity (PSML) of 200 ligands in complexes with the heavy metal ions Cu2+, Cd2+, and Pb2+. In result, the logβML models developed for four ions showed good performance with square correlation coefficients (R2) ranging from 0.80 to 1.00 for the training and 0.72 to 0.85 for the test sets. Likewise, the PSML displayed acceptable performance with an R2 of 0.87 to 1.00 for the training and 0.73 to 0.95 for the test sets. By screening a virtual database of coumarin-like structures, several new ligands bearing the coumarin moiety were identified. Three of them, namely NEW02, NEW03, and NEW07, showed very good sensitivity and stability in the metal complexes. Subsequent quantum-chemical calculations, as well as physicochemical/toxicological profiling were performed to investigate their metal-binding ability and developability of the designed sensors. Finally, synthesis schemes are proposed to obtain these three ligands with major efficiency from simple resources. The three coumarins designed clearly demonstrated capability to be suitable as good florescent chemosensors towards heavy metals. Overall, the computational methods applied in this study showed a very good performance as useful tools for designing novel fluorescent probes and assessing their sensing abilities.

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Theoretical and experimental investigation on newly synthesized pyrazolopyridine derivatives: Insight into the compound activity, NLO response, and molecular dynamics

El Bakri,

Mohamed,

Karthikeyan

et al. 2025

Journal of Molecular Structure

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Complexes of 1-(2-R(F, CH3, Cl)-phenyl)-1,4-dihydro-5H-tetrazole-5-thiones with cadmium chloride: Synthesis, molecular, crystal structures and computational investigation approach

Cited by 8 publications

References 37 publications

Self-assembly of new cobalt complexes based on [Co (SCN)4], synthesis, empirical, antioxidant activity, and quantum theory investigations

Self-assembly of new cobalt complexes based on [Co (SCN)4], synthesis, empirical, antioxidant activity, and quantum theory investigations

Stability Constant and Potentiometric Sensitivity of Heavy Metal–Organic Fluorescent Compound Complexes: QSPR Models for Prediction and Design of Novel Coumarin-like Ligands

Theoretical and experimental investigation on newly synthesized pyrazolopyridine derivatives: Insight into the compound activity, NLO response, and molecular dynamics

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