Harmonic analysis of vibrations of morpholine-4-ylmethylthiourea: A DFT, midinfrared and Raman spectral study

Ramalingam, M.; Jaccob, Madhavan; Swaminathan, J.; Venuvanalingam, Ponnambalam; Sundaraganesan, N.

doi:10.1016/j.saa.2008.02.034

Cited by 24 publications

(7 citation statements)

References 15 publications

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“…Silverstein and Webster [30] assigned the C-N stretching absorption in the region 1382-1266 cm −1 for aromatic amines. The C-N stretching mode is reported at 1368 cm −1 for benzamide [31], at 1382 and 1307 cm −1 for benzotriazole [32], at 1335, 1331 cm −1 for 2,4-dinitrophenylhydrimidazole [33] and at 1316 and 1213 cm −1 for morpholine-4-ylmethylthiourea [34]. In the present study, a weak band observed in the spectra around 1228 cm −1 and these frequencies are in good agreement with theoretically computed values.…”

Section: C-n Vibrationssupporting

confidence: 90%

Physicochemical studies of molecular hyperpolarizability of imidazole derivatives

Jayabharathi

Thanikachalam

Srinivasan

et al. 2011

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Section: C-n Vibrationssupporting

confidence: 90%

Physicochemical studies of molecular hyperpolarizability of imidazole derivatives

Jayabharathi

Thanikachalam

Srinivasan

et al. 2011

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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“…The other fundamental mode of CH 2 (rocking: mode number: 97) is observed in the expected region and also presented in Table 1. These assignments are found to be satisfactorily in agreement with the reported values [27].…”

Section: Methylene Group (Ch 2 ) Vibrationssupporting

confidence: 89%

Structural Geometry, Vibrational and Electronic Spectra Investigation on Naringin Molecule Using Experimental and Density Functional Calculations

R.Suresh¹,

Balakumar²,

Krishnakumar³

et al. 2018

IJMTP

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In the present investigation we investigate the structural, spectral and Molecular Orbitals (MO's) properties of Naringin compound. It is a bioflavonoid, present in the fruits; it is responsible for bitter taste in fruits. The Naringin has a flavanone-7-O-glycoside between the flavanone naringenin and the disaccharide neohesperidose. It consists of naringenin (ring A-C), D-glucose (ring D) and L-rhamnose (ring E). Our aim is to predict the molecular structure and investigate the insights of the Naringin molecule. Besides that to study the vibrational behavior of Naringin, the FT-IR and FT-Raman spectra were recorded in the ranges of 4000-400cm-1 and 3500-50cm-1 respectively, and to study the frontier molecular orbitals, the UV-Visible spectrum was recorded in the range of 500-200nm. In addition to that the geometry of Naringin molecular structure was optimized by Density Functional Theory (DFT/B3LYP) calculation using 6-31g (d, p) level of basis set. For the optimized structure, vibrational spectral calculation was performed by the same level of theory calculation, furthermore, interpreted the calculated spectra of Naringin in terms of TED analysis. Moreover, to explain the inter and intra molecular charge transfer within the molecule the Natural Bond Orbital analysis (NBO) was performed, NBO analysis gave us a clear picture about hyperconjugative interaction energy between the donor (i) and acceptor(j) bond orbitals. In addition to that, the first order hyperpolarizability (β0), polarizability (α) and dipole moment (μ) of Naringin was computed. The frontier MO's (HOMO-LUMO) of Naringin was analyzed by TD-B3LYP/6-31g (d, p) level of basis set. Finally, the experimentally recorded results were compared with computed values, the agreement and discrepancies were studied carefully.

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“…While, the latter, two bands are attributed to high and low‐energy vibrational modes of ν (C=S) . The spectrum also showed additional bands assignable to the vibrational modes ν sym (CH 2 ), ν wag (CH 2 ) and ν asym (C‐O‐C) of the morpholinyl moiety at 2865, 1341 and 1110 cm −1 , respectively . Complexation to Cu(II) ions alter the positions of the pyrazolyl ring bands to higher wavenumbers, indicating the coordination of the pyrazolyl nitrogen to the metal ions .…”

Section: Resultsmentioning

confidence: 96%

Synthesis, spectroscopic characterization, x‐ray crystal structures, thermal behavior and antimicrobial activity of copper(II) complexes with the novel (3,5‐dimethyl‐1H‐pyrazol‐1‐yl)(morpholin‐4‐yl)methanethione

El-Samanody

2018

Applied Organom Chemis

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The new (3,5-dimethyl-1H-pyrazol-1-yl)(morpholin-4-yl) methanethione ligand (L) and its copper(II) chelates Cu(L)Br 2 (1), Cu(L)Cl 2 (2) and [Cu(L) 2 OH(H 2 O)] ClO 4 ·1.5H 2 O (3) have been prepared. The coordination behavior of the ligand and the properties of the chelate compounds have been investigated by several physico-chemical techniques. The structures of (L), (1), and (2) have been characterized by x-ray single crystal diffraction. The ligand (L) crystalizes in the monoclinic P2 1 /n space group, a = 11.2632(4), b = 7.9959(2), c = 13.4337 (5) Å, α = 90, β = 106.3080 (14), γ = 90°. The copper(II) complexes (1) and (2) show a distorted square-planar geometries, with the ligand behaves as a bidentates NS chelating agent, coordinating to the copper(II) ions through the N atom of the pyrazolyl ring and the thione S atom, the third and fourth coordination sites are occupied by two halogen (Br − or Cl − ) ions. The ESR spectra of the prepared complexes are consistent with d (x2-y2) 1 ground state with axial symmetry.The thermal analysis data of the Cu(II) complexes (1 and 2) indicated that they have similar thermal degradation pathways. The complexes displayed antimicrobial activity against various pathogenic bacteria and fungi higher than that of the free organic ligand. The reaction of Cu(L)Cl 2 (2) with pyridine (py) in ethanol at room temperature does not form mixed-ligand complex, but leads to complete substitution of the ligand (L). The product of the substitution reaction was characterized based on elemental analyses and FT-IR measurements.

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Harmonic analysis of vibrations of morpholine-4-ylmethylthiourea: A DFT, midinfrared and Raman spectral study

Cited by 24 publications

References 15 publications

Physicochemical studies of molecular hyperpolarizability of imidazole derivatives

Physicochemical studies of molecular hyperpolarizability of imidazole derivatives

Structural Geometry, Vibrational and Electronic Spectra Investigation on Naringin Molecule Using Experimental and Density Functional Calculations

Synthesis, spectroscopic characterization, x‐ray crystal structures, thermal behavior and antimicrobial activity of copper(II) complexes with the novel (3,5‐dimethyl‐1H‐pyrazol‐1‐yl)(morpholin‐4‐yl)methanethione

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