Crystals of 4-(2-benzimidazole)-1,2,4-triazole and its hydrate: preparations, crystal structure and Hirshfeld surfaces analysis

Wang, Wei; Yang, Libin; Yang, Lijing; Liu, Qingling; Luo, Yang‐Hui; Sun, Bai-Wang

doi:10.1007/s11164-015-2203-2

Cited by 52 publications

(3 citation statements)

References 31 publications

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“…The complementarity between molecules in the crystal packing structure is a feature of Hirshfeld surface analysis namely Shape index. 42 , 43 The areas of intermolecular complementarity have an identical pattern but opposite colors. The blue patches represent convex regions which are indication for ring atoms of the molecule inside the surface, the red ones represent concave regions related to atoms of the π-stacked molecule above them (Figure 4(b)).…”

Section: Intermolecular Interactionsmentioning

confidence: 99%

Electronic structure, reactivity, and Hirshfeld surface analysis of carvone

Yankova

Dimov

Dobreva

et al. 2019

Journal of Chemical Research

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The density functional theory (at the B3LYP level using 6-311++G(2d,2p) basis set) was used for the investigation of the geometry and electronic properties of the carvone. The electronic properties and chemical activity of the titled compound were investigated by means of several theoretical approaches, molecular electrostatic potential surface, natural bond orbital, and frontier molecular orbital analyses. It was established that the oxygen atom in the structure characterized the electrophilic reactivity; the positive regions are localized on the hydrogen atoms, which can be considered as possible sites for nucleophilic attack. A detailed analysis of the intermolecular interactions via Hirshfeld surface analysis and fingerprint plots revealed that the carvone structure is stabilized mainly by the formation of O. . .H/H. . .O hydrogen bonds. However, close contacts were established between C. . .H/H. . .C and H. . .H contacts.

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Section: Intermolecular Interactionsmentioning

confidence: 99%

Electronic structure, reactivity, and Hirshfeld surface analysis of carvone

Yankova

Dimov

Dobreva

et al. 2019

Journal of Chemical Research

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“…Crystal Explorer 17.5 [40] was used to conduct a Hirshfeld surface (HS) investigation [39] to characterize the molecular interactions within the title chemical's crystal. The Hirshfeld surfaces of 4H1NA are shown in Fig.…”

Section: Intermolecular Interactionsmentioning

confidence: 99%

Molecular Dynamic, Hirshfeld Surface, Computational Quantum and Spectroscopic analysis of 4-Hydroxy-1-Naphthaldehyde

Mir

Jassal²,

Andrews

2024

COCAT

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aims: Computational Quantum and Spectroscopic analysis of 4-Hydroxy-1-Naphthaldehyde background: Known also as 4-Hydroxynaphthalene-1-carbaldehyde, 4-hydroxy-1-naphthaldehyde (4H1NA) is a crucial precursor of many coordinating agents. A commercial compound called 4-hydroxy-1-naphthaldehyde (4H1NA) can be used to make a number of different sensors. In the development of many chemosensors, they operate effectively as a functionalized fluorescent backbone. objective: Molecular Dynamic, Hirshfeld Surface, Computational Quantum analysis of Naphthaldehyde. method: The methods employed in the analysis of the compound involve the DFT calculations, using DFT method and B3LYP/6-311++G (d, p) basis set with respect to its FTIR, NMR, and UV-Visible spectrum. The NMR chemical shifts of carbon and protons in CDCl3 was determined by GIAO method. For the molecule of reference, HOMO-LUMO and Donor-Acceptor interactions were also taken into consideration. Investigations also looked into ELF, Fukui activity, and nonlinear optical properties. result: The investigation of the compound at its atomic level was analysed using the computational methods so that chemical, medicinal, and environmental research make use of them to make the molecule more in an improved form with distinguished properties. Strong interaction has been produced as a result of electron transfer from the oxygen atoms lone pair LP (2) to the anti-bonding orbital *(C3-C5) with a significant stabilization energy of 42.61kcal/mol. The attributes of the NLO molecule were calculated and found to be superior to those of the urea molecule, with linear and first order hyper polarizability situation. Our findings imply that the reference molecule can be a heavier contender for NLO as a surface material and could be considered as a vital substance for medicine purpose in the drug industry due to its maximum electrophilicity index. conclusion: A commercial compound called 4-hydroxy-1-naphthaldehyde (4H1NA) can be used to make a number of different sensors. The compound has good structural and optical properties. They can be employed for a variety of optical limiting applications because of their unusual optical characteristic, which exhibits third-order nonlinear behavior.

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“…The 2D surfaces plotted for Hirshfeld surface analysis of the L3 complex are shown in Figure S6. References [ 49 , 50 , 51 , 52 , 53 , 54 , 55 , 56 , 57 , 58 , 59 , 60 , 61 , 62 , 63 , 64 , 65 , 66 , 67 , 68 , 69 ] are cited in the Supplementary Materials.…”

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confidence: 99%

Crystal Structure, Topology, DFT and Hirshfeld Surface Analysis of a Novel Charge Transfer Complex (L3) of Anthraquinone and 4-{[(anthracen-9-yl)meth-yl] amino}-benzoic Acid (L2) Exhibiting Photocatalytic Properties: An Experimental and Theoretical Approach

Ahmed

Fatima

Shakya³

et al. 2022

Molecules

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Here, we report a facile route to the synthesizing of a new donor–acceptor complex, L3, using 4-{[(anthracen-9-yl)methyl] amino}benzoic acid, L2, as donor moiety with anthraquinone as an acceptor moiety. The formation of donor–acceptor complex L3 was facilitated via H-bonding and characterized by single-crystal X-ray diffraction. The X-ray diffraction results confirmed the synthesized donor–acceptor complex L3 crystal belongs to the triclinic system possessing the P-1 space group. The complex L3 was also characterized by other spectral techniques, viz., FTIR and UV absorption spectroscopy, which confirmed the formation of new bonds between donor L2 moiety and acceptor anthraquinone molecule. The crystallinity and thermal stability of the newly synthesized complex L3 was confirmed by powdered XRD and TGA analysis and theoretical studies; Hirshfeld surface analysis was performed to define the type of interactions occurring in the complex L3. Interestingly, theoretical results were successfully corroborated with experimental results of FTIR and UV absorption. The density functional theory (DFT) calculations were employed for HOMO to LUMO; the energy gap (∆E) was calculated to be 3.6463 eV. The complex L3 was employed as a photocatalyst for the degradation of MB dye and was found to be quite efficient. The results showed MB dye degraded about 90% in 200 min and followed the pseudo-first-order kinetic with rate constant k = 0.0111 min−1 and R2 = 0.9596. Additionally, molecular docking reveals that the lowest binding energy was −10.8 Kcal/mol which indicates that the L3 complex may be further studied for its biological applications.

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Crystals of 4-(2-benzimidazole)-1,2,4-triazole and its hydrate: preparations, crystal structure and Hirshfeld surfaces analysis

Cited by 52 publications

References 31 publications

Electronic structure, reactivity, and Hirshfeld surface analysis of carvone

Electronic structure, reactivity, and Hirshfeld surface analysis of carvone

Molecular Dynamic, Hirshfeld Surface, Computational Quantum and Spectroscopic analysis of 4-Hydroxy-1-Naphthaldehyde

Crystal Structure, Topology, DFT and Hirshfeld Surface Analysis of a Novel Charge Transfer Complex (L3) of Anthraquinone and 4-{[(anthracen-9-yl)meth-yl] amino}-benzoic Acid (L2) Exhibiting Photocatalytic Properties: An Experimental and Theoretical Approach

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