Structural conformations and density functional study on the intramolecular charge transfer based on vibrational spectra of 2,4-dihydroxy-N′-(4-methoxybenzylidene)benzohydrazide

Suresh, D.M.; Sajan, D.; Diao, Yun-Peng; Němec, Ivan; Joe, I. Hubert; Jothy, V. Bena

doi:10.1016/j.saa.2013.01.067

Cited by 8 publications

(3 citation statements)

References 28 publications

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“…The electronic densities of FMOs are helpful in predicting the reactive positions and different reaction types for a π-electron systems containing molecules [33, 43]. Further, the energies of the two types of orbitals (E HOMO and E LUMO ) and their ΔE of a molecule showed its inherent chemical reactivity and intramolecular charge transfer (ICT) capacities [32, 45–48]. The ΔE for the FMOs of the thiazole based compound 3 was calculated through the hybrid function of B3LYP/6‒311G (d, p) and its FMOs picture is presented in Fig.…”

Section: Resultsmentioning

confidence: 99%

Computational studies of 2-(4-oxo-3-phenylthiazolidin-2-ylidene)malononitrile

et al. 2019

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The molecular structure of the 2-(4-oxo-3-phenylthiazolidin-2-ylidene) malononitrile ( 3 ) is calculated using DFT B3LYP/6-311G(d, p) method. The calculated geometric parameters are in good agreement with the experimental data. The NBO calculations were performed to predict the natural atomic charges at the different atomic sites and study the different intramolecular charge transfer (ICT) interactions occurring in the studied system. The BD(2)C17–C19 → BD*(2)C14–C15, LP(2)O2 → BD*(1)N5–C9 and LP(1)N5 → BD*(2)C10–C11 ICT interactions causing stabilization of the system by 23.30, 30.63 and 52.48 kcal/mol, respectively. The two intense electronic transition bands observed experimentally at 249 nm and 296 nm are predicted using the TD-DFT calculations at 237.9 nm (f = 0.1618) and 276.4 nm (f = 0.3408), respectively. These electronic transitions are due to H-3 → L (94%) and H → L (95%) excitations, respectively. Electronic supplementary material The online version of this article (10.1186/s13065-019-0542-6) contains supplementary material, which is available to authorized users.

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Section: Resultsmentioning

confidence: 99%

Computational studies of 2-(4-oxo-3-phenylthiazolidin-2-ylidene)malononitrile

et al. 2019

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“…Abdulaziz et al [12] have studied the comparative study of structures of benzohydroxamic acid (BHA) and benzohydrazide (BH). Suresh et al [13] have done spectroscopics investigations of 2,4-dihydroxy-N -(4-methoxybenzylidene)benzohydrazide by with experimental and theoretical aspects. A paper entitled "FTIR, FT-Raman and UV-Vis spectra of the Schiff base compound (E)-N -(4-methoxybenzylidene) benzohydrazide (MBBH)" is also reported by Saleem et al [14].…”

Section: Introductionmentioning

confidence: 99%

“…p-Hydroxy benzohydrazide moiety and its analogues are suitable parent compounds upon which variety of biological activities are reported such as antitumor [15], antianginal [16], antitubercular [17], antihypertensive [18] and antibacterial [19]. Suresh et al [20] have investigated the experimental and theoretical vibrational modes of 2,4-dihydroxy-N -(4-methoxybenzylidene)benzohydrazide. Arjunan et al [21] have assigned and analysed the vibrational modes of benzohydrazide (BH) by using FTIR and FT-Raman spectral data.…”

Section: Introductionmentioning

confidence: 99%

Comparative study of molecular docking, structural, electronic, vibrational and hydrogen bonding interactions on 4-hydroxy benzo hydrazide (4HBH) and its newly designed derivative [(E)–N′-((1H-Pyrrol-2-YL)methylene) –4-hydroxy benzo hydrazide and its isomers (I, II and III)] (potential inhibitors) for COVID-19 protease

Pandey

Singh

Dwivedi³

2021

MGC

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Studies have shown that hydrazides and thier derivatives are used for pharmaceutical and medicinal purposes. At present, the whole world is suffering for COVID-19 virus. There are some vaccines or medicines available to treat this disease all over the world. Today the one fourth of the world’s population is under lockdown condition. In this scenario, scientists from the whole world are doing different types of research on this disease. Being a molecular modeller, this inspires us to design new types of species (may be drugs) which may be capable for COVID-19 Protease. In the present effort, we have performed docking studies of title compounds with COVID-19 protein (6LU7) for anti-COVID-19 activity. A comparative quantum chemical calculations of molecular geometries (bond lengths and bond angles) of 4-Hydroxy Benzo Hydrazide (4HBH) and its newly designed derivatve [(E)-N′-((1H-Pyrrol-2-YL)Methylene) –4-Hydroxy Benzo Hydrazide and its isomers (I, II and III)] in the ground state have also been carried out due to its biological importance and compared with the similer type of compound found in literature i.e. benzohydrazide. The optimized geometry and wavenumber of the vibrational bands of the molecules have been calculated by density functional theory (DFT) using Becke’s three-parameters hybrid functional (B3LYP/CAM-B3LYP) with 6–311G (d, p) as the basis set. Vibrational wavenumbers are compared with the observed FT-IR and FTRaman spectra of 4-Hydroxy Benzo Hydrazide. TDDFT calculations are also done on the same level of theory and a theoretical UV-vis spectrum of title molecules are also drawn. HOMO-LUMO analysis has been done to describe the way the molecule interacts with other species. Natural bond orbitals (NBO) analysis has been carried out to inspect the intra- and inter- molecular hydrogen-bonding, conjugative and hyper conjugative interactions and their second order stabilization energy. Nonlinear optical (NLO) analysis has been performed to study the non-linear optical properties of the molecule by computing the first hyperpolarizability. The variation of thermodynamic properties with temperature has been studied. QATIM analysis shows that hydrogen bonding occurs in 4HBH, isomer II and III respectively.

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X–ray crystal structure, Hirshfeld surface analysis, DFT and electronic properties of (E)–4–chloro–N′–(2,4–dihydroxy–benzylidene) benzohydrazide

Arunagiri

Anitha²,

Subashini³

et al. 2019

Chemical Data Collections

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Structural conformations and density functional study on the intramolecular charge transfer based on vibrational spectra of 2,4-dihydroxy-N′-(4-methoxybenzylidene)benzohydrazide

Cited by 8 publications

References 28 publications

Computational studies of 2-(4-oxo-3-phenylthiazolidin-2-ylidene)malononitrile

Computational studies of 2-(4-oxo-3-phenylthiazolidin-2-ylidene)malononitrile

X–ray crystal structure, Hirshfeld surface analysis, DFT and electronic properties of (E)–4–chloro–N′–(2,4–dihydroxy–benzylidene) benzohydrazide

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