FT-IR, FT-Raman and DFT calculations of 4-chloro-2-(3,4-dichlorophenylcarbamoyl)phenyl acetate

Madhavan, V.; Varghese, Hema Tresa; Mathew, Samuel; Vinšová, Jarmila; Panicker, C. Yohannan

doi:10.1016/j.saa.2008.10.061

Cited by 73 publications

(18 citation statements)

References 41 publications

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“…For some modes, the splitting is so small that they may be considered as quasi-degenerate, and for other modes a significant amount of splitting is observed. Such observations have already been reported [67][68][69][70][71]. For substituted benzenes, the CH stretching modes are expected in the region 3105-3000 cm À1 [51].…”

supporting

confidence: 72%

“…The carbonyl stretching C@O vibration [51,59] Since the identification of all the normal modes of vibration of large molecules is not trivial, we tried to simplify the problem by considering each molecule as a substituted benzene. Such an idea has already been successfully utilized for the vibrational assignments of vibrations containing multiple homo-and heteroaromatic rings [67][68][69][70]. In the following discussion, the mono and ortho substituted phenyl rings are designated as PhI and PhII, respectively.…”

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confidence: 99%

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Vibrational spectroscopic studies and computational study of quinoline-2-carbaldehyde benzoyl hydrazone

Sheeja

Mangalam

Kurup

et al. 2010

Journal of Molecular Structure

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a b s t r a c tFT-IR spectrum of quinoline-2-carbaldehyde benzoyl hydrazone (HQbÁH 2 O) was recorded and analyzed. The synthesis and crystal structure data are also described. The vibrational wavenumbers were examined theoretically using the Gaussian03 package of programs using HF/6-31G(d) and B3LYP/6-31G(d) levels of theory. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands obtained in infrared spectroscopy of the studied molecule. The first hyperpolarizability, infrared intensities and Raman activities are reported. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of non-linear optics. The geometrical parameters of the title compound obtained from XRD studies are in agreement with the calculated values. The changes in the CAN bond lengths suggest an extended p-electron delocalization over quinoline and hydrazone moieties which is responsible for the non-linearity of the molecule.

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confidence: 72%

mentioning

confidence: 99%

Vibrational spectroscopic studies and computational study of quinoline-2-carbaldehyde benzoyl hydrazone

Sheeja

Mangalam

Kurup

et al. 2010

Journal of Molecular Structure

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“…The authors have reported the spectroscopic studies of 4-chloro-2-(4-bromophenylcarbamoyl)phenyl acetate [32] and 4-chloro-2-(3,4-dichloro phenyl carbamoyl) phenyl acetate. [33] To our knowledge, no theoretical HF or DFT calculations, or detailed vibrational IR and Raman analyses, have been performed on the title compound. A detailed quantum chemical study will aid in understanding the vibrational modes of the title compound and clarifying the experimental data available for this molecule.…”

Section: Introductionmentioning

confidence: 99%

Spectroscopic investigations and computational study of 2‐[acetyl(4‐bromophenyl)carbamoyl]‐4‐chlorophenyl acetate

Panicker¹,

Varghese

Mariamma³

et al. 2009

J Raman Spectroscopy

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The Fourier transform Raman (FT-Raman) and Fourier transform infrared (FT-IR) spectra of 2-[acetyl(4-bromophenyl)carbamoyl]-4-chlorophenyl acetate were studied. The vibrational wavenumbers were examined theoretically using the Gaussian03 set of quantum chemistry codes, and the normal modes were assigned by potential energy distribution (PED) calculations. The simultaneous Raman and infrared (IR) activations of the C O stretching mode in the carbamoyl moiety show a charge transfer interaction through a π-conjugated path. From the optimized structure, it is clear that the hydrogen bonding decreases the double bond character of the C O bond and increases the double bond character of the C-N bonds. The first hyperpolarizability and predicted IR intensities are reported. The calculated first hyperpolarizability is comparable with the reported values of similar structures, which makes this compound an attractive object for future studies of nonlinear optics. Optimized geometrical parameters of the compound are in agreement with similar reported structures.

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“…According to earlier works [32][33][34][35], strong characteristic absorptions due to the C-Cl stretching motion are found at 1066, 959 and 521 cm -1 in FT-IR (mode no.20, 18 and 11) and in FT-Raman at 580 cm -1 (mode no.12).They are produced as a mixed mode because of the substitution of heavy atoms. But the C-Br stretching vibration gives generally strong band in the region 650-485 cm -1 [36][37][38].…”

Section: C-cl Vibrationmentioning

confidence: 84%

Spectroscopic Investigation (FT-IR, FT-RAMAN, UV and NMR), NBO, NLO Analysis and Fukui Function of 2, 5-Dichloroaniline by DFT Calculations

Shakila¹,

Saleem²

2017

IOSR JAP

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Abstract:The spectral characterization of 2,5-Dichloro aniline (2,5 DCA) were carried out by using FT-IR, FT-Raman, the NMR and UV-Vis spectroscopic techniques. The simulated vibrational spectra of the molecule are compared with the experimental spectra. The structural optimization has been performed on the title molecule using HF and density functional theory (DFT) with basis sets 6-31+G(d,p) and 6-311++G(d,p

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FT-IR, FT-Raman and DFT calculations of 4-chloro-2-(3,4-dichlorophenylcarbamoyl)phenyl acetate

Cited by 73 publications

References 41 publications

Vibrational spectroscopic studies and computational study of quinoline-2-carbaldehyde benzoyl hydrazone

Vibrational spectroscopic studies and computational study of quinoline-2-carbaldehyde benzoyl hydrazone

Spectroscopic investigations and computational study of 2‐[acetyl(4‐bromophenyl)carbamoyl]‐4‐chlorophenyl acetate

Spectroscopic Investigation (FT-IR, FT-RAMAN, UV and NMR), NBO, NLO Analysis and Fukui Function of 2, 5-Dichloroaniline by DFT Calculations

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