INDO/SCF-CI calculations and structural spectroscopic studies of some complexes of 4-hydroxyacetanilide

El‐Shahawy, Anwar S.; Ahmed, Seddique M.; Sayed, N.Kh.

doi:10.1016/j.saa.2006.02.034

Cited by 66 publications

(21 citation statements)

References 25 publications

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“…The out-of-plane wagging [22] of NH is moderately active with a broad band in the region 790 ± 70 cm -1 and the band at 858 cm -1 in the IR spectrum, 858 cm -1 in the Raman spectrum and 872, 868 cm -1 (DFT) are assigned as this mode. El-Shahawy et al [27] reported a value 710 cm -1 for this mode. Badawi reported [5] the NH vibrational modes at 3315, 1498, 1268 cm -1 in the IR spectrum, 3320, 1508, 1264 cm -1 in the Raman spectrum and at 3617, 1502, 1256 cm -1 theoretically.…”

Section: Ir and Raman Spectramentioning

confidence: 87%

“…ElAsmy and Al-Hazmi [24] reported νNH in the region 3138-3323 cm -1 . The CNH vibrations in which N and H atoms move in opposite directions of the carbon atom in the amide moiety appear at 1507, 1494 cm -1 in the IR spectrum, 1517, 1490 cm -1 in the Raman spectrum and at 1507, 1491 cm -1 theoretically (DFT) and the CNH vibrations in which N and H atoms move in the same direction of the carbon atom in the amide group appear at 1298, 1278 (IR), 1249 (Raman) and 1292, 1285 cm -1 (DFT) [25][26][27]. The NH rock in the plane is not seen in the IR spectrum but the DFT calculations give this mode at 1139 cm -1 [27].…”

Section: Ir and Raman Spectramentioning

confidence: 99%

“…The CNH vibrations in which N and H atoms move in opposite directions of the carbon atom in the amide moiety appear at 1507, 1494 cm -1 in the IR spectrum, 1517, 1490 cm -1 in the Raman spectrum and at 1507, 1491 cm -1 theoretically (DFT) and the CNH vibrations in which N and H atoms move in the same direction of the carbon atom in the amide group appear at 1298, 1278 (IR), 1249 (Raman) and 1292, 1285 cm -1 (DFT) [25][26][27]. The NH rock in the plane is not seen in the IR spectrum but the DFT calculations give this mode at 1139 cm -1 [27]. The out-of-plane wagging [22] of NH is moderately active with a broad band in the region 790 ± 70 cm -1 and the band at 858 cm -1 in the IR spectrum, 858 cm -1 in the Raman spectrum and 872, 868 cm -1 (DFT) are assigned as this mode.…”

Section: Ir and Raman Spectramentioning

confidence: 99%

“…Panicker et al [28] reported the NH bending modes at 1538, 1220 cm -1 in the IR spectrum and at 1558, 1223 cm -1 theoretically (DFT).The C-N stretching vibration [22] coupled with δNH, is moderately to strongly active in the region 1275 ± 55 cm -1 . ElShahawy et al [27] observed a band at 1320 cm -1 in the IR spectrum as the νCN mode. Yang et al [4] reported aromatic C-N stretching band at 1359 cm -1 .…”

Section: Ir and Raman Spectramentioning

confidence: 99%

See 3 more Smart Citations

FT-IR, FT-Raman and ab-initio studies of 1,3-diphenyl thiourea

Panicker¹,

Varghese²,

George³

et al. 2010

Eur. J. Chem.

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Section: Ir and Raman Spectramentioning

confidence: 87%

Section: Ir and Raman Spectramentioning

confidence: 99%

Section: Ir and Raman Spectramentioning

confidence: 99%

Section: Ir and Raman Spectramentioning

confidence: 99%

See 2 more Smart Citations

FT-IR, FT-Raman and ab-initio studies of 1,3-diphenyl thiourea

Panicker¹,

Varghese²,

George³

et al. 2010

Eur. J. Chem.

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“…of electron volt therefore their abundance is probable in the normal temperature especially the trans-forms. Regarding the existence of the two conformers in the room temperature in solutions 20 , it is probable to change the temperature of the uv-spectra of PA solution in ethyl alcohol, Fig. 2, to find out duplicity relative intensity change in the uv-band at different temperatures.…”

Section: Figure 1: the Conformers Of X= Oh Or Oetmentioning

confidence: 99%

Untitled

2014

IJPSR

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Comparative DFT calculations have been studied for Paracetamol (PA) and its analogue Phenacetin (PH) to verify their electronic resemblance. DFT studies, concluded that PA and PH have the lower energy predominant trans conformers with respect the cis-conformers. From TD-DFT studies, the electronic transition energies between the ground state and singlet excited states for the two conformers have been done. The metabolized product of PA or PH i.e. m-PA in the liver of the human being is N-acetylimidoquinone. The electron affinity, Ea, of metabolized Paracetamol (m-PA) is sufficient to interact with the nucleic acid bases in the liver. So long as the m-PA product is produced in the liver and the electron transfer energy, E et , between m-PA and nucleic acid bases has very small energy value with guanine, i.e. 0.382 eV, from the nucleus of the cell in the liver producing a spontaneous electron transfer from the nucleus to m-PA producing cationic nucleus leading to the carcinogenic behavior of the cell in the liver. The presence of glutathione in the liver prevents the formation of m-PA via proton transfer avoiding the carcinogenic effect of PA and PH. Repetitive usage of PA or PH drug consume the glutathione in the liver permitting the interaction between m-PA and guanine in the liver. Addition of N-acetylcysteine (NAC), N-acetylmethionine (NAM) or N-acetylglucoseamine (NAGA) prevents the formation of m-PA i.e. cancer effect. Therefore PA and PH can be used as safe drugs after mixing with the pharmacological dose of N-acetylcysteine, Nacetylmethionine or N-Acetylglucoseamine.

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Vibrational spectroscopic studies and DFT calculations of 4‐fluoro‐N‐(2‐hydroxy‐4‐nitrophenyl)benzamide

Ushakumari¹,

Varghese

Panicker³

et al. 2008

J Raman Spectroscopy

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Fourier transform infrared (FT-IR) and FT-Raman spectra of 4-fluoro-N-(2-hydroxy-4-nitrophenyl)benzamide were recorded and analyzed. The vibrational wavenumbers and corresponding vibrational assignments were examined theoretically using the Gaussian03 set of quantum chemistry codes. The red-shift of the NH-stretching wavenumber in the infrared (IR) spectrum from the computed wavenumber indicates the weakening of the NH bond resulting in proton transfer to the neighboring oxygen atom. The simultaneous IR and Raman activation of the C O-stretching mode gives the charge transfer interaction through a p-conjugated path. EXPERIMENTALThe chemicals were purchased from commercial vendors and were used without purification. The reactions were monitored and the purity of the product was checked by thin layer chromatography (TLC). Silica gel 60 F 254 chromatoplates were used for TLC. The solvent systems were chloroform/methanol (15 : 1). The final compound was purified by recrystallization using an appropriate solvent. The melting point was measured with a capillary melting point apparatus (Buchi SMP 20 and Electrothermal

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INDO/SCF-CI calculations and structural spectroscopic studies of some complexes of 4-hydroxyacetanilide

Cited by 66 publications

References 25 publications

FT-IR, FT-Raman and ab-initio studies of 1,3-diphenyl thiourea

FT-IR, FT-Raman and ab-initio studies of 1,3-diphenyl thiourea

Untitled

Vibrational spectroscopic studies and DFT calculations of 4‐fluoro‐N‐(2‐hydroxy‐4‐nitrophenyl)benzamide

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