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

Ushakumari, L.; Varghese, Hema Tresa; Panicker, C. Yohannan; Ertan, Tugba; Yildiz, İ̇lkay

doi:10.1002/jrs.2047

Cited by 45 publications

(5 citation statements)

References 46 publications

(29 reference statements)

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“…The correlation graph between the observed and calculated wavenumbers is given in Figure 4. RMS values of wavenumbers were evaluated using the following expression [53]. …”

Section: Geometrical Parameters and First Hyperpolarizabilitymentioning

confidence: 99%

Ab initio and density functional theory studies on vibrational spectra of 3-{[(4-methoxyphenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one

Panicker¹,

Varghese²,

Ambujakshan³

et al. 2010

Eur. J. Chem.

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The infrared and Raman spectra of 3-{[(4-methoxyphenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one have been recorded and analysed. Geometry and harmonic vibrational wavenumbers were calculated theoretically using Gaussian 03 set of quantum chemistry codes. Calculations were performed at the Hartree-Fock and DFT (B3LYP) levels of theory using the standard 6-31G* basis. The calculated wavenumbers (B3LYP) agree well with the observed wavenumbers. The proposed assignments of normal modes are based on potential energy distribution (PED) analysis. Calculated infrared intensities and first hyperpolarizability are reported. The prepared compound was identified by NMR and mass spectra. The phenyl C-C stretching modes are equally active as strong bands in both IR and Raman spectra, which are responsible for hyperpolarizability enhancement leading to nonlinear optical activity. The calculated first hyperpolarizability is comparable with the reported values of similar structures and is an attractive object for further studies of non linear optics.

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“…The correlation graph between the observed and calculated wavenumbers is given in Figure 4. RMS values of wavenumbers were evaluated using the following expression [53]. …”

Section: Geometrical Parameters and First Hyperpolarizabilitymentioning

confidence: 99%

Ab initio and density functional theory studies on vibrational spectra of 3-{[(4-methoxyphenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one

Panicker¹,

Varghese²,

Ambujakshan³

et al. 2010

Eur. J. Chem.

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“…We conclude that the title compound is an attractive object for future studies of nonlinear optical properties. In order to investigate the performance and vibrational wavenumbers of the title compound, the root mean-square (RMS) values were evaluated using the following expression: [72] …”

Section: Geometrical Parameters and First Hyperpolarizabilitymentioning

confidence: 99%

Vibrational spectroscopic studies and ab initio calculations of phenyl phosphate disodium salt

Anto¹,

Anto²,

Varghese³

et al. 2009

J Raman Spectroscopy

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The Fourier-transform infrared and Fourier-tranform Raman spectra of phenyl phosphate disodium salt were recorded and analyzed. The surface-enhanced Raman scattering (SERS) spectrum was recorded in a silver colloid. The vibrational wavenumbers of the compound were computed using the Hartree-Fock/6-31G * basis and compared with the experimental values. The molecule is adsorbed on the silver surface with the benzene ring in a tilted orientation. The presence of the phenyl ring and the phosphate group vibrations in the SERS spectrum reveal the interactions between the phenyl ring and the phosphate group with the silver surface. The first hyperpolarizability is calculated, and the calculated molecular geometry is compared with those of similar reported structures.

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“…5). RMS values of wavenumbers were evaluated using the following expression: [98] RMS = 1 n − 1 The RMS error of the observed Raman bands, IR bands, and the scaled wavenumbers are found to be 38.54, 36.86 (HF); 23.28, 23.8 (B3PW91); and 18.23, 18.11 (B3LYP), respectively. Small differences between experimental and calculated vibrational modes are observed.…”

Section: Geometrical Parameters and Hyperpolarizabilitymentioning

confidence: 99%

FT‐IR, FT‐Raman, SERS spectra and computational calculations of 4‐ethyl‐N‐(2′‐hydroxy‐5′‐nitrophenyl)benzamide

Panicker¹,

Varghese

Ushakumari³

et al. 2009

J Raman Spectroscopy

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Fourier transform infrared (FT-IR) and FT-Raman spectra of 4-ethyl-N-(2 -hydroxy-5 -nitrophenyl)benzamide were recorded and analyzed. A surface-enhanced Raman scattering (SERS) spectrum was recorded in silver colloid. 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 spectrum from the computational 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 π -conjugated path. The presence of methyl modes in the SERS spectrum indicates the nearness of the methyl group to the metal surface, which affects the orientation and metal molecule interaction. The first hyperpolarizability and predicted infrared intensities are reported. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive subject for future studies of nonlinear optics. Optimized geometrical parameters of the title compound are in agreement with reported structures.

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

Cited by 45 publications

References 46 publications

Ab initio and density functional theory studies on vibrational spectra of 3-{[(4-methoxyphenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one

Ab initio and density functional theory studies on vibrational spectra of 3-{[(4-methoxyphenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one

Vibrational spectroscopic studies and ab initio calculations of phenyl phosphate disodium salt

FT‐IR, FT‐Raman, SERS spectra and computational calculations of 4‐ethyl‐N‐(2′‐hydroxy‐5′‐nitrophenyl)benzamide

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