Vibrational spectroscopic investigations of 4,4-dimethyl-2-oxazoline: A density functional theory approach

“…28 The strong bands in the range of 1004-1125 cm À1 are related to C-O and C-N bonds in the structure of oxazole rings. 29 The 1 H NMR spectra of L 1 and L 2 are shown in Fig. S3 and S5 (ESI †), respectively.…”

Section: Synthesis and Spectroscopymentioning

confidence: 99%

Green catalytic synthesis of symmetric and non-symmetric β-hydroxy-1,2,3-triazoles by using epichlorohydrin in the presence of Cu(ii) coordination compounds containing oxazole ligands

et al. 2022

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“…Therefore, we believe that the combination of DFT/B3LYP and the 6-311 + + G(d) basis set provides an accurate and efficient approach for studying the electronic structures of newly synthesized compounds [ 26 – 33 ]. Finally, the thermodynamic properties were retrieved theoretically from harmonic vibrations as discussed in reported study [ 34 ].…”

Section: Chromatographic Techniquesmentioning

confidence: 99%

Computational and theoretical chemistry of newly synthesized and characterized 2,2’-(5,5’-(1,4-phenylene)bis(1H-tetrazole-5,1-diyl))bis-N-acetamides

Ejaz,

Farid,

Zargar

et al. 2023

BMC Chemistry

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Energetic heterocycles, including pyridines, triazoles, and tetrazoles, exhibit greater density, heats of formation, and oxygen balance compared to their carbocyclic counterparts, making them a promising approach for synthesizing novel bis-tetrazole acetamides. Synthesized compounds A-F, some of which feature a chlorine atom attached to the phenyl ring, serve as valuable synthons for aryl coupling reactions. Analysis via 1H-NMR and 13C-NMR spectroscopy, as well as density functional considerations through B3LYP functional correlation with 6-311 + + G(d) and 6-31G(d) basis set, revealed the observed LUMO/HOMO energies and charge transfer within the molecule. Additionally, the dipole moment, chemical hardness, softness, ionization potential, local reactivity potential via Fukui indices and thermodynamic properties (entropy, enthalpy, and Gibbs free energy) of the molecule were calculated through density functional theory studies. In addition, Molecular Docking studies were conducted to investigate the anti-cancer potential of synthesized heterocyclic compounds against caspase 3, NF-KAPPA-B and P53 protein. Molecular docking analysis demonstrated a potent interaction between 2,2’-(5,5’-(1,4-phenylene)bis(1H-tetrazole-5,1-diyl))bis-N-(2,4-dinitrophenyl) acetamides (6d) and TP53 and NF-KAPPA-B with binding energies of − 11.8 kJ/mol and − 10.9 kJ/mol for TP53 and NF-KAPPA-B, respectively. Similarly, 2,2’-(5,5’–(1,4-phenylene)bis(1H-tetrazole-5,1-diyl))bis-N-(2-chlorophenyl) acetamides (6f) exhibited a strong interaction with caspase-3 with binding energy of -10.0 kJ/mol, indicating their potential as therapeutic agents against these proteins. Furthermore, the findings of current study was further strengthen by 100 ns molecular dynamics (MD) simulations. Finally, theoretical studies of oxygen balance and nitrogen percentage suggest that these molecules can be utilized as energetic materials. Graphical Abstract

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“…In the title compound, the in-plane bending vibration is identified at 616 cm -1 in FT-IR spectrum. [39,40] of heterocyclic structure were observed within the region 3100-3000 cm -1 . In MDOL, the C-H stretching vibration is found at 2905 cm -1 in FT-IR spectrum.…”

Section: C-o Vibrationsmentioning

confidence: 99%

Spectroscopic Aspects, Structural Elucidation, Vibrational and Electronic Investigations of 2-Methoxy-1,3-Dioxolane: An Interpretation Based on DFT and QTAIM Approach

Prabaharan¹,

Xavier²

2015

J Theor Comput Sci

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Vibrational spectroscopic investigations of 4,4-dimethyl-2-oxazoline: A density functional theory approach

Cited by 9 publications

References 50 publications

Green catalytic synthesis of symmetric and non-symmetric β-hydroxy-1,2,3-triazoles by using epichlorohydrin in the presence of Cu(ii) coordination compounds containing oxazole ligands

Green catalytic synthesis of symmetric and non-symmetric β-hydroxy-1,2,3-triazoles by using epichlorohydrin in the presence of Cu(ii) coordination compounds containing oxazole ligands

Computational and theoretical chemistry of newly synthesized and characterized 2,2’-(5,5’-(1,4-phenylene)bis(1H-tetrazole-5,1-diyl))bis-N-acetamides

Spectroscopic Aspects, Structural Elucidation, Vibrational and Electronic Investigations of 2-Methoxy-1,3-Dioxolane: An Interpretation Based on DFT and QTAIM Approach

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