Hirshfeld surface, DFT vibrational (FT-IR) and electronic (UV–vis) studies on 4-amino-1H-1,2,4-triazolium nitrate

Tankov, Ivaylo; Yankova, Rumyana

doi:10.1016/j.molstruc.2018.11.050

Cited by 16 publications

(3 citation statements)

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“…The highest occupied molecular orbital (HOMO), which is the orbital that acts as an electron donor whereas the lowest unoccupied molecular orbital (LUMO), which is the orbital that acts as electron acceptor, and their electronic band gap, are the most important parameters in the field of theoretical quantum chemistry for understanding the chemical reactivity of the molecules and their stability [51][52][53]. The electron distributions of the HOMO-LUMO energy for the synthesized compound computed at the Becke's three parameter functional and the Lee-Yang-Parr functional (B3LYP) with the basis set LANL2DZ are depicted in Fig.…”

Section: Frontier Molecular Orbitals (Fmos) Analysismentioning

confidence: 99%

Growth, crystal structure, Hirshfeld surface analysis, DFT studies, physicochemical characterization, and cytotoxicity assays of novel organic triphosphate

et al. 2022

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A novel interesting organic-inorganic hybrid compound, named (1-phenylpiperazinium) trihydrogen triphosphate, with the formula (C 10 H 15 N 2 ) 2 H 3 P 3 O 10 has been obtained by low speed of evaporation at room temperature after using the ion exchange chemical procedure. To carry out a detailed crystallographic structure analysis, single-crystal X-ray diffraction has been reported. In the molecular arrangement, the different entities are held together through N-H … O, O-H … O and C-H … O hydrogen bonds, building up a three dimensional packing. Powder X-ray diffraction analysis is acquired to confirm the purity of the product. The nature and the proportion of intermolecular interactions were investigated by Hirshfeld surfaces analysis. In order to support the experimental results, a density functional theory (DFT) calculation were performed, using the Becke-3-Parameter-Lee-Yang-Parr (B3LYP) function with LANL2DZ basis set, and the data indicate the much agreement between the experimental and the theoretical results. Thus, the physicochemical properties were studied employing a variety of techniques (FT-IR, NMR, UV-Visible and photoluminescence). To get an insight of the possible employment of the present material in biology, cell viability assays were performed.

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Section: Frontier Molecular Orbitals (Fmos) Analysismentioning

confidence: 99%

Growth, crystal structure, Hirshfeld surface analysis, DFT studies, physicochemical characterization, and cytotoxicity assays of novel organic triphosphate

et al. 2022

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“…The arrangement comprises a heterocyclic five-membered ring (1,2,4-triazole) consisting of two carbon and three nitrogen atoms [37], as determined by quantum chemical harmonic vibrational frequencies (Figure 1). Based on this, it was fair to conclude that the FT-IR spectrum of the title compound Joshi et al would show a significant number of infrared bands due to C-N and N-N vibrations.…”

Section: Assignment Of Vibrational Spectramentioning

confidence: 99%

Investigations on spectroscopic characterizations, molecular docking, NBO, drug-Likeness, and ADME properties of 4H-1,2,4-triazol-4-amine by combined computational approach

Celik

Yurdakul

2021

Eur J Chem

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In this study, the spectroscopic characterization, frontier molecular orbital analysis, and natural bond orbital analysis (NBO) analysis were executed to determine the movement of electrons within the molecule and the stability, and charge delocalization of the 4H-1,2,4-triazol-4-amine (4-AHT) through density functional theory (DFT) approach and B3LYP/6-311++G(d,p) level of theory. Surface plots of the hybrids’ Molecular Electrostatic Potential (MEP) revealed probable electrophilic and nucleophilic attacking sites. The discussed ligand were observed to be characterized by various spectral studies (FT-IR, UV-Vis). The calculated IR was found to be correlated with experimental values. The UV-Vis data of the molecule was used to analyze the visible absorption maximum (λmax) using the time-dependent DFT method. Since the principle of drug-likeness is usually used in combinatorial chemistry to minimize depletion in pharmacological investigations and growth, drug-likeness and ADME properties were calculated in this research to establish 4-AHT molecule bioavailability. Furthermore, molecular docking studies were carried out. Molecular docking analysis was performed for the title ligand inside the active site of the Epidermal Growth Factor Receptor (EGFR). The title compound’s anti-tumor activity against the cancer cell, in which EGFR is strongly expressed, prompted us to conduct molecular docking into the ATP binding site of EGFR to predict whether this molecule has an analogous binding mode to the EGFR inhibitors (PDB: ID: 1M17).

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“…Structures with Z' (the number of moieties in the asymmetric unit) higher than one are quite a crystallographic oddity, which has recently attracted attention in the field of crystal structure prediction and study of the intermolecular interactions in crystal packing [18][19][20][21][22]. [Ir(ppy) 2 (acn) 2 ] + /PF 6 − was analyzed using the same approach already used for other complexes [23], organic compounds [24], and salts [25], calculating Hirshfeld surfaces [26][27][28][29] to evaluate the intermolecular interactions and their differences among the similar coordination compounds [30,31].…”

Section: Introductionmentioning

confidence: 99%

Synthesis and Crystal Structure of Bis(2-phenylpyridine-C,N’)-bis(acetonitrile)iridium(III)hexafluorophosphate Showing Three Anion/Cation Couples in the Asymmetric Unit

et al. 2019

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The title compound bis(2-phenylpyridine-C,N’)-bis(acetonitrile)iridium(III)hexafluorophosphate, a six-coordinate iridium(III) complex, crystallizes in the P-1 space group. Iridium is in a distorted octahedral (n = 6) coordination with the N,C’ atoms of two phenylpyridine and the N atoms of two acetonitrile ligands. The peculiarity of this structure is that three independent moieties of the title compound and three PF6− anions, to counterbalance the charge, are observed in the asymmetric unit and this is a rather uncommon fact among the Cambridge Crystallographic Database (CSD) entries. The three couples are almost identical conformers with very similar torsional angles. The packing, symmetry, and space group were accurately analyzed and described also by means of Hirshfeld surface analysis, which is able to underline subtle differences among the three anion/cation couples in the asymmetric unit. The driving force of the packing is the clustering of the aromatic rings and the maximization of acetonitrile:PF6− interactions. The asymmetry of the cluster is the cause of the unusual number of moieties in the asymmetric unit.

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Hirshfeld surface, DFT vibrational (FT-IR) and electronic (UV–vis) studies on 4-amino-1H-1,2,4-triazolium nitrate

Cited by 16 publications

References 50 publications

Growth, crystal structure, Hirshfeld surface analysis, DFT studies, physicochemical characterization, and cytotoxicity assays of novel organic triphosphate

Growth, crystal structure, Hirshfeld surface analysis, DFT studies, physicochemical characterization, and cytotoxicity assays of novel organic triphosphate

Investigations on spectroscopic characterizations, molecular docking, NBO, drug-Likeness, and ADME properties of 4H-1,2,4-triazol-4-amine by combined computational approach

Synthesis and Crystal Structure of Bis(2-phenylpyridine-C,N’)-bis(acetonitrile)iridium(III)hexafluorophosphate Showing Three Anion/Cation Couples in the Asymmetric Unit

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