Vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charges and structure determination of 2-bromo-4-chlorotoluene

Arunagiri, C.; Arivazhagan, M.; Subashini, A.

doi:10.1016/j.saa.2011.05.050

Cited by 24 publications

(8 citation statements)

References 35 publications

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“…The in-plane and out of plane bending are also presented in supplementary as Table S2. These observations are in good agreement with the literature and experimentally obtained wavenumber [52,56].…”

Section: Resultssupporting

confidence: 93%

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Predicting the degradation potential of Acid blue 113 by different oxidants using quantum chemical analysis

Asghar

Bello

Raman

et al. 2019

Heliyon

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In this work, quantum chemical analysis was used to predict the degradation potential of a recalcitrant dye, Acid blue 113, by hydrogen peroxide, ozone, hydroxyl radical and sulfate radical. Geometry optimization and frequency calculations were performed at ‘Hartree Fock’, ‘Becke, 3-parameter, Lee–Yang–Parr’ and ‘Modified Perdew-Wang exchange combined with PW91 correlation’ levels of study using 6-31G* and 6-31G** basis sets. The Fourier Transform-Raman spectra of Acid blue 113 were recorded and a complete analysis on vibrational assignment and fundamental modes of model compound was performed. Natural bond orbital analysis revealed that Acid blue 113 has a highly stable structure due to strong intermolecular and intra-molecular interactions. Mulliken charge distribution and molecular electrostatic potential map of the dye also showed a strong influence of functional groups on the neighboring atoms. Subsequently, the reactivity of the dye towards the oxidants was compared based on the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy values. The results showed that Acid blue 113 with a HOMO value -5.227 eV exhibits a nucleophilic characteristic, with a high propensity to be degraded by ozone and hydroxyl radical due to their lower HOMO-LUMO energy gaps of 4.99 and 4.22 eV respectively. On the other hand, sulfate radical and hydrogen peroxide exhibit higher HOMO-LUMO energy gaps of 7.92 eV and 8.10 eV respectively, indicating their lower reactivity towards Acid blue 113. We conclude that oxidation processes based on hydroxyl radical and ozone would offer a more viable option for the degradation of Acid blue 113. This study shows that quantum chemical analysis can assist in selecting appropriate advanced oxidation processes for the treatment of textile effluent.

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Section: Resultssupporting

confidence: 93%

“…The ring C–C and C=C vibrations are regarded as semicircle vibrations. These vibrations generally appear in the region of 1625-1400 cm −1 and 1380-1280 cm −1 [52]. In the present investigation, the C–C stretching vibrations are observed in the region of 1598.20-1302.72 cm −1 in the FTIR and FT-Raman spectra.…”

Section: Resultssupporting

confidence: 61%

Predicting the degradation potential of Acid blue 113 by different oxidants using quantum chemical analysis

Asghar

Bello

Raman

et al. 2019

Heliyon

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“…The present method that incorporates the reduced-mass and force-constant analysis is sometimes used in solid-state physics and nanocrystals [21,24]. It is also used in large molecules, such as RNA [25–26]. …”

Section: Discussionmentioning

confidence: 99%

Size variation of infrared vibrational spectra from molecules to hydrogenated diamond nanocrystals: a density functional theory study

Abdulsattar

2013

Beilstein J. Nanotechnol.

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SummaryInfrared spectra of hydrogenated diamond nanocrystals of one nanometer length are calculated by ab initio methods. Positions of atoms are optimized via density functional theory at the level of the generalized gradient approximation of Perdew, Burke and Ernzerhof (PBE) using 3-21G basis states. The frequencies in the vibrational spectrum are analyzed against reduced masses, force constants and intensities of vibration. The spectrum can be divided into two regions depending on the properties of the vibrations or the gap separating them. In the first region, results show good matching to several experimentally obtained lines. The 500 cm−1 broad-peak acoustical branch region is characterized by pure C–C vibrations. The optical branch is centered at 1185 cm−1. Calculations show that several C–C vibrations are mixed with some C–H vibrations in the first region. In the second region the matching also extends to C–H vibration frequencies that include different modes such as symmetric, asymmetric, wagging, scissor, rocking and twisting modes. In order to complete the picture of the size dependence of the vibrational spectra, we analyzed the spectra of ethane and adamantane. The present analysis shows that acoustical and optical branches in diamond nanocrystals approach each other and collapse at 963 cm−1 in ethane. Variation of the highest reduced-mass-mode C–C vibrations from 1332 cm−1 of bulk diamond to 963 cm−1 for ethane (red shift) is shown. The analysis also shows the variation of the radial breathing mode from 0 cm−1 of bulk diamond to 963 cm−1 for ethane (blue shift). These variations compare well with experiment. Experimentally, the above-mentioned modes appear shifted from their exact positions due to overlap with neighboring modes.

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“…The band at 2944 cm −1 is assigned to C-H stretching vibrations with a calculated value of 3054 cm −1 and 86% contribution. The C–H in plane bending vibrations with 63% contribution and out of plane bending vibrations with 41% contribution in IR were observed at 1375, 1038 and 978, 805 cm −1 respectively [32, 33, 34]. The bands for C=C and C–C stretching vibrations in the molecule appeared at 1375, 1442, and 1513 cm −1 depicting good correlation between theoretical and experimental values [35, 36].…”

Section: Resultsmentioning

confidence: 88%

Synthesis, spectroscopic investigation, molecular docking and DFT studies of novel (2Z,4Z)-2,4-bis(4-chlorobenzylidene)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid (BCOPCA)

Devi

Fatma

Shukla

et al. 2018

Heliyon

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The synthesized compound (2Z,4Z)-2,4-bis(4-chlorobenzylidene)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid (BCOPCA) was characterised by Ultraviolet, FT-Infra Red, 1H, 13C Nuclear Magnetic Resonance and mass spectroscopy. The compound was further subjected to quantum chemical calculations at the level of density functional theory (DFT) using 6-31G (d,p) basis sets method with B3LYP and CAM-B3LYP hybrid functionals. The intramolecular interactions, polarizability, hyperpolarizability and nonlinear optical properties of the title compound were also incorporated in the study. The total first static hyperpolarizability (β0 = 19.477 × 10−30 and 16.924 × 10−30 esu) value was also computed and indicated the title molecule as an interesting forthcoming NLO material. The other thermodynamic properties (entropy, heat capacity and zero vibrational energy) were also discussed. The study also includes NBO computations, complete vibrational assignments, Mulliken charges, UV–Visible spectral analysis and HOMO–LUMO energies. The regions of low and high electron density were obtained from MESP and ESP maps. The calculated parameters for BCOPCA using aforementioned functions are harmonious with the experimental findings. The in-vitro antimicrobial activity and molecular docking studies of BCOPCA were also done and showed a good correlation.

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Vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charges and structure determination of 2-bromo-4-chlorotoluene

Cited by 24 publications

References 35 publications

Predicting the degradation potential of Acid blue 113 by different oxidants using quantum chemical analysis

Predicting the degradation potential of Acid blue 113 by different oxidants using quantum chemical analysis

Size variation of infrared vibrational spectra from molecules to hydrogenated diamond nanocrystals: a density functional theory study

Synthesis, spectroscopic investigation, molecular docking and DFT studies of novel (2Z,4Z)-2,4-bis(4-chlorobenzylidene)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid (BCOPCA)

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