The infra-red spectra of chloro- and bromobenzene derivatives—II. Nitrobenzenes

Mooney, E.F.

doi:10.1016/0371-1951(64)80102-8

Cited by 202 publications

(44 citation statements)

References 15 publications

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“…The C-Cl in plane bending and out of plane bending vibration are assigned at 355 cm -1 and 324 cm -1 . These assignments are in agreement with literature data [44][45][46][47][48] .…”

Section: C-cl Vibrationssupporting

confidence: 92%

Molecular Structure, Experimental and Theoretical Spectroscopic Studies and Quantum Chemical Calculation of Phenoxyacetic Acid and its p-chloro Derivative

Srivastav¹,

S.Saxena²,

Mishra³

et al. 2012

Orientjchem.

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The Fourier Transform Infrared spectra of crystallized phenoxyacetic acid and p-chloro derivative have been recorded in the region 4000-400 cm -1 . The geometry was calculated by Hartree-Fock (HF), Density Functional Theory (B3LYP) and Moller Plesset(MP2) Perturbation theory invoking 6-311++g(d,p) basis set. The harmonic vibrational frequency and, infrared intensities have been investigated with the help of B3LYP methods. The scaled theoretical wavenumbers showed very good agreement with the experimental values. The thermodynamic functions of the title compounds were also performed at B3LYP/6-311++g(d,p) level of theory. A detailed interpretation of the infrared spectra of Phenoxyacetic acid and p-chloro derivative of Phenoxy acetic acid have been reported.

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“…The C-Cl in plane bending and out of plane bending vibration are assigned at 355 cm -1 and 324 cm -1 . These assignments are in agreement with literature data [44][45][46][47][48] .…”

Section: C-cl Vibrationssupporting

confidence: 92%

Molecular Structure, Experimental and Theoretical Spectroscopic Studies and Quantum Chemical Calculation of Phenoxyacetic Acid and its p-chloro Derivative

Srivastav¹,

S.Saxena²,

Mishra³

et al. 2012

Orientjchem.

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“…In this study, the in˗plane and out˗of-plane bending vibrations of carbon˗nitrogen group are assigned which are also supported by the literature [32]. The C˗Br vibrations are often found over the 480˗1290 cm −1 range since its vibration is easily affected by the adjacent atoms or groups [33,34]. In here, the medium bands at 1037 cm −1 is assigned to C˗Br stretching vibration coupled with ring deformation.…”

Section: Vibrational Spectrasupporting

confidence: 70%

Schiff Bazlı C16H16BrNO3 Molekülünün Yapısal, Konformasyonel ve Spektoskopik Özellikleri: Teorik İnceleme

Evecen

2018

Sakarya University Journal of Science

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Molecular geometry, vibrational frequencies and electronic properties (total energy, dipole moment, electronegativity, chemical hardness and softness) of the Schiff-bases compound C16H16BrNO3 were investigated using DFT(B3LYP) method. Besides, the conformational analysis was made with respect to selected degrees of torsional freedom τ(C3C2C1N1) torsional. Molecular electrostatic potential, frontier molecular orbital energies and non linear optic analysis of molecule have been performed by using Gaussian 09W program. The non linear optic analysis indicates that this molecule can be evaluated as an attractive object for nonlinear optical material studies.

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“…[36] Mooney [37,38] assigned vibrations of the C-X group (X = Cl, F, Br, I) in the wavenumber range of 1129-480 cm −1 . The compounds with more than one chlorine atom exhibit very strong bands due to asymmetric and symmetric stretching modes.…”

Section: C-cl Vibrationsmentioning

confidence: 99%

Molecular structure, vibrational spectroscopic studies and NBO analysis of the 3,5‐dichlorophenylboronic acid molecule by the density functional method

Saravanakumar

Sundaraganesan

Kurt

et al. 2010

J Raman Spectroscopy

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In this study, the Fourier-transform infrared (FT-IR) and FT-Raman spectra of 3,5-dichlorophenylboronicacid (3,5-dcpba) were recorded in the solid phase. The structural and spectroscopic analysis of the 3,5-dichlorophenylboronic was made by using density functional harmonic calculations. There are three conformers for this molecule. The computational results diagnose the most stable conformer of 3,5-dcpba as the ct form. The geometrical parameters and energies have been obtained for all three conformers from DFT (B3LYP) with 6-311++G(d,p) basis set calculations. The vibrations of stable and unstable conformers of 3,5-dcpba are researched by using quantum chemical calculations. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes calculated with the scaled quantum mechanics (SQM) method. The stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using the natural bond orbital (NBO) analysis. The results show that the charge in electron density (ED) in the π * and σ * antibonding orbitals and E2 energies confirms the occurrence of ıntermolecular charge transfer (ICT) within the molecule. Finally, the calculation results were applied to simulated infrared and Raman spectra of the title compound, which show agreement with the observed spectra.

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The infra-red spectra of chloro- and bromobenzene derivatives—II. Nitrobenzenes

Cited by 202 publications

References 15 publications

Molecular Structure, Experimental and Theoretical Spectroscopic Studies and Quantum Chemical Calculation of Phenoxyacetic Acid and its p-chloro Derivative

Molecular Structure, Experimental and Theoretical Spectroscopic Studies and Quantum Chemical Calculation of Phenoxyacetic Acid and its p-chloro Derivative

Schiff Bazlı C16H16BrNO3 Molekülünün Yapısal, Konformasyonel ve Spektoskopik Özellikleri: Teorik İnceleme

Molecular structure, vibrational spectroscopic studies and NBO analysis of the 3,5‐dichlorophenylboronic acid molecule by the density functional method

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