Vibrational spectra and normal coordinate analysis of 2-hydroxy-3-(2-methoxyphenoxy) propyl carbamate

Muthu, S.; Renuga, S.

doi:10.1016/j.saa.2014.05.009

Cited by 76 publications

(13 citation statements)

References 27 publications

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“…It can be seen that the O–H in-plane bending vibration was mixed with the C–H in-plane and C–C stretching vibrations [64]. The aromatic rings usually show the C–H stretching bands in the range of 3100–3000 cm −1 which are insensible to any substituents on the benzene ring [65, 66, 67, 68]. In propolisbenzofuran B molecule, the CH vibrations were observed at 3119, 3098, 3089, 3081, 3055, 3039, 3035, 3029 and 3001 cm −1 (mode no.…”

Section: Resultsmentioning

confidence: 99%

A detailed computational investigation on the structural and spectroscopic properties of propolisbenzofuran B

Rouhani

2019

Heliyon

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This investigation deals with some structural and spectroscopic aspects of propolisbenzofuran B molecule as one of the most important bioactive molecules which exists in the bee propolis composition. FT-IR vibrational analysis carried-out at B3LYP/6–311++G(d,p) level of the theory. 1H and 13C NMR chemical shift have been predicted with GIAO method. TD- DFT calculations have been established to predict the UV- Vis spectral analysis for propolisbenzofuran B molecule. The detailed structural analysis such as electronic characterization, HOMO and LUMO, DOS plot, Molecular Electronic Potential (MEP), Natural Bond Orbital (NBO) are performed and discussed for studied molecule.

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Section: Resultsmentioning

confidence: 99%

A detailed computational investigation on the structural and spectroscopic properties of propolisbenzofuran B

Rouhani

2019

Heliyon

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“…The detection of CN and CN stretching vibrations is a tough task because it is combined with numerous signals that are likely to exist in this region. The region 1689–1302 cm −1 is allotted for C=N stretching absorption in aromatic amines [58]. The theoretical signals at 1614, 1615, and 1615 cm −1 for 4CLPBIC, 4BRPBIC, and 3BRPBIC, the FT‐IR signals at 1618, 1624, and 1617 cm −1 , the corresponding FT‐Raman signals occurred at 1623, 1620, and 1614 cm −1 for 4CLPBIC, 4BRPBIC, and 3BRPBIC are matched almost exactly and are allotted to the CN symmetric stretching vibrations.…”

Section: Resultsmentioning

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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“…In the region 3700 -2700 cm −1 the broad and strong bands are indicative of intermolecular hydrogen bonding interactions [22]. The bond at 3551 and 3523 cm −1 are due to the N-H asymmetric stretching and symmetric stretching vibrations respectively [23]. The bonds at 3468, 3419 cm −1 were assigned to the asymmetric and symmetric NH 2 stretching vibrations of the amine group respectively [24].…”

Section: Ir Spectrummentioning

confidence: 99%

Structural Study, Vibrational, Optical, Thermal Properties and Hirshfeld Surface Analysis of a New Iron (III) Complex: FeCl4(C5N2H6)(C5N2H5)

Arouri¹,

Dridi²,

Kefi³

et al. 2021

CSTA

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The title compound, FeCl 4 (C 5 N 2 H 6 )(C 5 N 2 H 5 ) consists of two [(C 5 N 2 H 6 ) (C 5 N 2 H 5 )] + organic cations and [FeCl 4 ] − anion. The geometry of the iron ion is tetrahedral, formed by four chlorine atoms. The complex was characterized by single crystal X-ray diffraction, Fourier Transform Infrared spectroscopy, thermal analysis and UV-Visible spectroscopy. Hirshfeld surface analysis was also used for understanding the intermolecular interactions in the crystal packing. Single-crystal X-ray diffraction analysis indicates that this complex crystallizes in the monoclinic system, P2 1 /c space group with a = 7.598 (3) Å, b = 13.694 (4) Å, c = 17.105 (5) Å, β = 97.203 (6)˚ V = 1765.7 (10) Å 3 and Z = 4. The [FeCl 4 ] − anion and [(C 5 N 2 H 6 )(C 5 N 2 H 5 )] + cations are linked through three-dimensional hydrogen-bonding network consisting of N-H•••Cl and π-π interactions. Hirshfeld surface analysis and the related 2D fingerprint plots reveal that the complex is dominated by N-H•••Cl contacts.

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Vibrational spectra and normal coordinate analysis of 2-hydroxy-3-(2-methoxyphenoxy) propyl carbamate

Cited by 76 publications

References 27 publications

A detailed computational investigation on the structural and spectroscopic properties of propolisbenzofuran B

A detailed computational investigation on the structural and spectroscopic properties of propolisbenzofuran B

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

Structural Study, Vibrational, Optical, Thermal Properties and Hirshfeld Surface Analysis of a New Iron (III) Complex: FeCl<sub>4</sub>(C<sub>5</sub>N<sub>2</sub>H<sub>6</sub>)(C<sub>5</sub>N<sub>2</sub>H<sub>5</sub>)

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