Quantum mechanical and spectroscopic (FT-IR, FT-Raman,1H,13C NMR, UV-Vis) studies, NBO, NLO, HOMO, LUMO and Fukui function analysis of 5-Methoxy-1H-benzo[d]imidazole-2(3H)-thione by DFT studies

Pandey, Mukesh; Muthu, S.; Gowda, N. M. Nanje

doi:10.1016/j.molstruc.2016.10.064

Cited by 76 publications

(20 citation statements)

References 43 publications

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“…Ground-state geometry optimizations were performed without symmetry constraints using Gaussian 09, Revision A.02 [ 28 ]. The hybrid functional B3LYP was employed for all the geometry optimizations and highest occupied and lowest unoccupied molecular orbital energy calculations [ 29 , 30 ].…”

Section: Methodsmentioning

confidence: 99%

Experimental and theoretical studies of Schiff bases as corrosion inhibitors

Jamil

Al-Okbi

Al-Baghdadi

et al. 2018

Chemistry Central Journal

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BackgroundRelatively inexpensive, stable Schiff bases, namely 3-((4-hydroxybenzylidene)amino)-2-methylquinazolin-4(3H)-one (BZ3) and 3-((4-(dimethylamino)benzylidene)amino)-2-methylquinazolin-4(3H)-one (BZ4), were employed as highly efficient inhibitors of mild steel corrosion by corrosive acid.FindingsThe inhibition efficiencies were estimated based on weight loss method. Moreover, scanning electron microscopy was used to investigate the inhibition mechanism. The synthesized Schiff bases were characterized by Fourier transform infrared spectroscopy, nuclear magnetic resonance spectroscopy and micro-elemental analysis. The inhibition efficiency depends on three factors: the amount of nitrogen in the inhibitor, the inhibitor concentration and the inhibitor molecular weight.ConclusionsInhibition efficiencies of 96 and 92% were achieved with BZ4 and BZ3, respectively, at the maximum tested concentration. Density functional theory calculations of BZ3 and BZ4 were performed to compare the effects of hydroxyl and N,N-dimethylamino substituents on the inhibition efficiency, providing insight for designing new molecular structures that exhibit enhanced inhibition efficiencies.

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Section: Methodsmentioning

confidence: 99%

Experimental and theoretical studies of Schiff bases as corrosion inhibitors

Jamil

Al-Okbi

Al-Baghdadi

et al. 2018

Chemistry Central Journal

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“…0.05184) σ → σ* 0.99 kcal mol −1 were calculated. The high values of E (2) stabilization energies from the NBO analysis of the metalo complex compounds indicate the stability and π-electrons delocalization of the molecules (Eşme and Sağdınç, 2017;Khajehzadeh and Moghadam, 2017;Mathammal et al, 2015;Pandey et al, 2017). The natural electron configuration of Zn -Cu complex compounds DCPA was calculated as Cu 19 = [core] 4s ( 0.18) 3d ( 4.40) 4p ( 0.33) and Zn 17= [core] 4s (0.35) 3d ( 9.97) 4p ( 0.56) 5p ( 0.01) .…”

Section: Natural Bond Orbital (Nbo) Analysismentioning

confidence: 99%

“…The theoretical chemical calculations of DFT B3LYP have been studied well and consistently (Cabir et al, 2020;Prabhaharan et al, 2015;Priya et al, 2019;Rocha et al, 2015). Theoretical studies have been used in many studies on organo metal compounds (El Bourakadi et al, 2019;Kumar et al, 2019;Pandey et al, 2017;Solğun et al, 2020). It is also important to understand the behavior of the more dense phases of the complexes (Cabir et al, 2019;Jayaprakash et al, 2011;Mıhçıokur and Özpozan, 2017).…”

Section: Introductionmentioning

confidence: 99%

Preparation of Metal Complexes of 4,5-Dichlorphthalic Acid as Nanoscale and Electronic Properties

Keskin

Yıldıko

Solğun

et al. 2020

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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Here phthalic acid metal complexes with acid function were synthesized. Fourie transform infrared spectroscopy (FT-IR), X-ray diffraction analysis (XRD), Scanning electron microscopy-Energy Dispersive Spectrometry (SEM+EDS) devices were used for structure analysis. The structural parameters of the copper and zinc complexes of 4,5-dichlorphthalic acid were determined by the LanL2DZ basis base set of B3LYP method. Electronic properties such as HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energies and molecular electrostatic potential (MEP) were obtained. Stability, charge delocalization of molecules resulting from hyperconjugative interactions were analyzed using natural bond orbital (NBO) analysis. The comparison of the theoretical and experimental FT-IR spectra of Zn and Cu-4,5-dichlorphthalic acid (DCPA) were made and R = 0.97204 for Cu and R = 0.97929 for Zn complex were found in linear fit studies. Two characterization results were found to be consistent.

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“…Researchers from all over the world are very much motivated to develop heterocyclic compounds consisting indazole moiety that possess a wide range of biological and pharmaceutical applications [3]. Indazole compounds with pyrazole nucleus exhibit antibacterial [4,5], antifungal [4,6], antitubercular [7], antimicrobial [8], antiproliferative [9], antiarrhythmic [10], antitumor [11], and anti‐HIV [12] activities. Several benzo[ g ]indazole derivatives possess a high binding affinity for estrogen receptor [13], inhibition of protein kinase C‐β [14], and HIV protease inhibition [15].…”

Section: Introductionmentioning

confidence: 99%

Synthesis, spectral, crystal structure, drug‐likeness, in silico, and in vitro biological screening of halogen [Cl, Br] substituted N‐phenylbenzo[g]indazole derivatives as antimicrobial agents

Murugavel

Jayakumar

Chandrasekaran

et al. 2021

Journal of Heterocyclic Chem

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The N‐phenylbenzo[g]indazole derivatives, 3‐(4‐chlorophenyl)‐3,3a,4,5‐tetrahydro‐N‐phenylbenzo[g]indazole‐2‐carbothioamide (4CLPBIC), 3‐(4‐bromophenyl)‐3,3a,4,5‐tetrahydro‐N‐phenylbenzo[g]indazole‐2‐carbothioamide (4BRPBIC), and 3‐(3‐bromophenyl)‐3,3a,4,5‐tetrahydro‐N‐phenylbenzo[g]indazole‐2‐carbothioamide (3BRPBIC), were synthesized by the one‐pot green amalgamation of solvent‐free granulating methodology procedure at room temperature. The synthesized crystals were characterized by single‐crystal X‐ray diffraction (SC‐XRD), FT‐IR, FT‐Raman, NMR, and UV–Vis techniques. The molecular geometries from XRD experimental values of synthesized compounds 4CLPBIC, 4BRPBIC, and 3BRPBIC in the ground state are compared theoretically by applying the density functional theory (DFT), a method with the B3LYP/6‐311G(d,p) basis set using Gaussian 09 software. The vibrational assignments of the synthesized compounds were studied based on potential energy distribution (PED) by the VEDA4 program. The scaled DFT/B3LYP/6‐311G(d,p) results show the best agreement with the experimental values. Computational 1H and 13C NMR were acquired by utilizing gauge‐independent atomic orbital (GIAO) procedure, and chemical shift results are in good agreement with the experimental values. A web‐based theoretical investigation was performed to understand the drug‐likeness and ADMET properties of the compounds. Molecular docking studies were carried out against bacterial cholesterol inhibitor block and inhibitor of lanosterol‐14α‐demethylase CYP51 used in the treatment of topical and systemic mycoses in fungal to understand the inhibitory activity of synthesized compounds. The synthesized molecules were also tested for antibacterial and antifungal activities.

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Quantum mechanical and spectroscopic (FT-IR, FT-Raman,1H,13C NMR, UV-Vis) studies, NBO, NLO, HOMO, LUMO and Fukui function analysis of 5-Methoxy-1H-benzo[d]imidazole-2(3H)-thione by DFT studies

Cited by 76 publications

References 43 publications

Experimental and theoretical studies of Schiff bases as corrosion inhibitors

Experimental and theoretical studies of Schiff bases as corrosion inhibitors

Preparation of Metal Complexes of 4,5-Dichlorphthalic Acid as Nanoscale and Electronic Properties

Synthesis, spectral, crystal structure, drug‐likeness, in silico, and in vitro biological screening of halogen [Cl, Br] substituted N‐phenylbenzo[g]indazole derivatives as antimicrobial agents

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