Hydrogen bonding interactions on 1H-1,2,3-triazole based crystals: Featuring experimental and theoretical analysis

Muthuraja, P.; Beaula, T. Joselin; Sethuram, M.; Jothy, V. Bena; Dhandapani, M.

doi:10.1016/j.cap.2018.03.005

Cited by 17 publications

(8 citation statements)

References 31 publications

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“…Further stabilization of 2a ′ occurs when it is isomerized to 2c ′. The appearance in 2c ′ of SH···O hydrogen bonding enhances the hyperconjugation effect and simultaneously increases the structural stability. − Evidence of the effect of SH···O bonding is also noticeable in the equilibrium 2a ″ → 2d ″. Notice also in Scheme that the cis-trans conformers 2a ″ and 2k ″ are almost degenerated.…”

Section: Resultsmentioning

confidence: 97%

Synergy Effects in Heavy Metal Ion Chelation with Aryl- and Aroyl-Substituted Thiourea Derivatives

et al. 2021

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Detection and removal of metal ion contaminants have attracted great interest due to the health risks that they represent for humans and wildlife. Among the proposed compounds developed for these purposes, thiourea derivatives have been shown as quite efficient chelating agents of metal cations and have been proposed for heavy metal ion removal and for components of high-selectivity sensors. Understanding the nature of metal−ionophore activity for these compounds is thus of high relevance.We present a theoretical study on the interaction between substituted thioureas and metal cations, namely, Cd 2+ , Hg 2+ , and Pb 2+ . Two substituent groups have been chosen: 2-furoyl and mtrifluoromethylphenyl. Combining density functional theory simulations with wave function analysis techniques, we study the nature of the metal−thiourea interaction and characterize the bonding properties. Here, it is shown how the N,N′-disubstituted derivative has a strong affinity for Hg 2+ , through cation−hydrogen interactions, due to its greater oxidizing capacity.

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Section: Resultsmentioning

confidence: 97%

Synergy Effects in Heavy Metal Ion Chelation with Aryl- and Aroyl-Substituted Thiourea Derivatives

et al. 2021

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“…The presence of N23‐H32⋯O4 hydrogen bonding interactions is supported by NBO analysis. [ 32 ] The major hyper conjugate interactions LP(3)O16 →BD*(2)O15‐C23, LP(1)N2→BD*(2)N1‐C7, and LP(2)O15→BD*(1)O16‐C23 have high stabilization energies of 62.65, 61.09, and 28.71 kJ mol −1 respectively, indicating π electron delocalization in the respective bonds in APCN. Intramolecular interactions are created by the orbital overlaps through π–π* interactions such as π (C5‐C6) → π*(N1‐C7), π (N17‐C22) → π*(C18‐C19), π (C20‐C21) → π*(N17‐C22), π (N1‐C7) → π*(C3‐C4), and π (C3‐C4) → π*(C5‐C6) with stabilization energies of 34.65, 29.62, 27.60, 26.17, and 23.36 kcal mol −1 , respectively.…”

Section: Resultsmentioning

confidence: 99%

“…The presence of N23-H32⋯O4 hydrogen bonding interactions is supported by NBO analysis. [32] The major hyper conjugate interactions LP( 3 5. Second-order perturbation theory analysis of the APCN in NBO basis including the stabilization energies using DFT at B3LYP 6-31+G (d,p) level.…”

Section: Nbo Analysismentioning

confidence: 99%

Synthesis, Growth, Physicochemical Characterization, and Computational Studies on Aminopyridinium Chloronicotinate Single Crystal

Amudha¹,

Santhakumari²,

Chandrika³

et al. 2022

Crystal Research and Technology

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Aminopyridinium chloronicotinate (APCN) single crystals are grown using a slow evaporation solution growth method. The APCN crystal belongs to the monoclinic crystal system with a centrosymmetric space group P2 1 /c, resulted from the X-ray diffraction analysis. Powder X-ray diffraction analysis is used to determine the crystallinity nature of grown crystals. Various functional groups in the grown crystal were identified using Fourier transform infrared spectroscopy. The optical transmittance, energy bandgap of the crystal is analyzed through UV-vis-NIR spectroscopy. The thermal stability of APCN crystal is studied by using thermogravimetric and differential thermal analysis. The mechanical property of the grown crystal is determined by the Vickers microhardness test. The density functional theory method at B3LYP with 6-31+G(d,p) basis set is used to perform the theoretical investigations in order to get the information regarding the HOMO-LUMO, global chemical reactivity descriptors, natural bond orbital, Mulliken atomic charge, molecular electrostatic potential, and thermodynamical properties of the molecule in the gaseous state.

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“…UV absorption spectra for the optimized molecule DPDS were calculated with the aid of computational method to determine the low-lying excited states of DPDS theoretically [ 35 ] and recorded in gas phase. The electronic transitions confirm the absorption peaks experimentally and theoretically are shown in Fig 3 .…”

Section: Resultsmentioning

confidence: 99%

Synthesis and DFT computations on structural, electronic and vibrational spectra, RDG analysis and molecular docking of novel Anti COVID-19 molecule 3, 5 Dimethyl Pyrazolium 3, 5 Dichloro Salicylate

Dexlin

Tarika

Kumar

et al. 2021

Journal of Molecular Structure

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Hydrogen bonding interactions on 1H-1,2,3-triazole based crystals: Featuring experimental and theoretical analysis

Cited by 17 publications

References 31 publications

Synergy Effects in Heavy Metal Ion Chelation with Aryl- and Aroyl-Substituted Thiourea Derivatives

Synergy Effects in Heavy Metal Ion Chelation with Aryl- and Aroyl-Substituted Thiourea Derivatives

Synthesis, Growth, Physicochemical Characterization, and Computational Studies on Aminopyridinium Chloronicotinate Single Crystal

Synthesis and DFT computations on structural, electronic and vibrational spectra, RDG analysis and molecular docking of novel Anti COVID-19 molecule 3, 5 Dimethyl Pyrazolium 3, 5 Dichloro Salicylate

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