Experimental and density functional theory and ab initio Hartree-Fock study on the vibrational spectra of 5-chloro-6-(4-chlorobenzoyl)-2-benzothiazolinone molecule

Taşal, Erol; Sıdır, İsa; Gülseven, Yadigar; Öğretır, Cemi̇l; Önkol, Tijen

doi:10.1016/j.saa.2008.11.023

Cited by 17 publications

(4 citation statements)

References 25 publications

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“…The quantum chemical calculation reveals the overestimated calculated vibrational modes when compared to the experimental values due to the anharmonicity that can be corrected by introducing scale factors to minimize overall deviation using MOLVIB 7.0 by sundius [20]. The Root Mean Square (RMS) values of IR and Raman wave numbers were evaluated using the following equation [40, 41]. …”

Section: Resultsmentioning

confidence: 99%

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Quantum chemical determination of molecular geometries and spectral investigation of 4-ethoxy-2, 3-difluoro benzamide

Vidhya

Austine²,

Arivazhagan³

2019

Heliyon

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The present work reports the application of density functional theory (DFT) at B3LYP with various basis sets which provide the relationship between the structural and spectral properties of 4-ethoxy-2, 3-difluoro benzamide (4EDFB). A Complete vibrational analysis has been performed at the density functional theory (DFT) method with various basis sets in the ground state. The results of vibrational wave numbers are in good agreement with the experimental spectra (Infrared and Raman). Energy gap of the molecule is evaluated using frontier molecular orbital energies (HOMO-LUMO). The frontier energy gap value reveals the chemical reactivity and intermolecular charge transfer occur within the molecule. Global chemical descriptors provide the local and global softness and local reactivity parameters used to identify the nucleophilic and electrophilic behavior of a specific site within the compound. The dimer structure is performed to evaluate the intermolecular hydrogen bond (O–H–O). The title molecule is capable of receiving second harmonic generation (SHG) is due to high value of hyperpolarizability indicates the NLO activity of the molecule. Apart from NLO entities, aromaticity and the molecular electrostatic potential surface (MEP) explain the hydrogen bonding and provide the reactive behavior of the molecule. The Mulliken population analysis leads to redistribution of electron density in the ring.

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Section: Resultsmentioning

confidence: 99%

“…The HOMA index can be smaller than 1 for compounds with R ave > R opt . For instance, the reported value of HOMA index of 3-amino -4-methoxy benzamide is 0.9812 [40]. The calculated entities of the HOMA index for the present molecule have been presented in Table 3.…”

Section: Resultsmentioning

confidence: 99%

Quantum chemical determination of molecular geometries and spectral investigation of 4-ethoxy-2, 3-difluoro benzamide

Vidhya

Austine²,

Arivazhagan³

2019

Heliyon

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“…Dipole moment is a measure of the asymmetry in the charge distribution. The changes in atomic charges effect evaluation of dipole moment, molecular polarizability, electronic structure, acidity-basicity behavior and a number of other properties [29]. The Mulliken charges calculated by GAMESS are based on the Mulliken population analysis [30], which provides a means of estimating partial atomic charge distribution in a molecular system.…”

Section: Resultsmentioning

confidence: 99%

Computational studies of vibrational spectra and molecular properties of 6-methyluracil using HF, DFT and MP2 methods

Rasheed

Ahmad

2011

Indian J Phys

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Theoretical investigations of atomic charges, conformers, frontier molecular orbitals, molecular geometries, thermodynamic properties, hyperpolarizabilities and harmonic vibrational frequencies of 6-methyluracil (6MU) have been carried out using ab initio Hartree-Fock (HF), density functional theory (DFT) and second order Møller-Plesset (MP2) methods. All calculations were performed using the GAMESS-US program package with the basis sets 6-31G(d,p) and 6-311G(d,p). FT-IR and Raman spectra of 6MU were recorded in the regions 50-4000 cm -1 and 60-4000 cm -1 respectively. Optimized geometries were obtained using the global optimization procedure. The calculated structural parameters for two conformers of 6MU have been compared with experimentally observed values. The energy barrier ('E=ELUMO-EHOMO) between the HOMO and LUMO is predicted on the basis of theoretical calculations. The simulated TD-DFT spectrum has been compared with experimental electronic spectrum for 6MU. The calculated potential energy distribution (PED) values have been utilized to perform vibrational assignment of the infrared and Raman spectra.

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“…The band at 1020 cm −1 can be ascribed to the in‐plane vibrational mode of the aromatic ring, whereas the two bands at 685 and 508 cm −1 can be ascribed to the mixed modes of the out‐of‐plane vibrational modes. We can assign our spectrum on the basis of the previous reports . As summarized in Table , quantum mechanical density functional theory (DFT) calculations were performed to estimate the vibrational frequencies at the level of B3LYP/6‐31++G(d,p) using a Gaussian 09 software…”

Section: Resultsmentioning

confidence: 99%

Surface anchoring mode‐dependent hydrolysis reactions of hydrazone groups on gold examined by pH‐dependent Raman spectroscopy

Joo

2015

J Raman Spectroscopy

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We conducted a comparative study of the pH‐dependent anchoring behaviors of 3‐methyl‐2‐benzothiazolinone hydrazone (3M2BH) and benzophenone hydrazone (BPH) on gold nanoparticles (AuNPs) by means of interfacial Raman spectroscopy. We found that several bands of 3M2BH in the highly alkaline pH region disappeared as the colloidal conditions became more neutral and acidic. The vibrational band at 919, 1174, and 1222 cm−1 at pH 10.0 disappeared below pH 9.2, which may be because of the hydrolysis reactions that cleave the labile N―NH2 group of 3M2BH, indicating a rather perpendicular orientation via the sulfur atom at the surfaces. A fairly high transition pH value was assumed to be because of the interaction of the N―NH2 group in the vicinity of the surfaces. Several characteristic bands, including 1584 and 1617 cm−1, also exhibited different intensities, suggesting that the adsorbates on Au surfaces underwent structural transformations of the N―NH2 group after the pH value became neutral or acidic. These changes were not observed for BPH, presumably because of the direct and robust binding of the hydrazone onto Au surfaces. Our results revealed that the pH‐dependent cleavage reactions may vary depending on the surface anchoring modes of the adsorbates. Copyright © 2015 John Wiley & Sons, Ltd.

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Experimental and density functional theory and ab initio Hartree-Fock study on the vibrational spectra of 5-chloro-6-(4-chlorobenzoyl)-2-benzothiazolinone molecule

Cited by 17 publications

References 25 publications

Quantum chemical determination of molecular geometries and spectral investigation of 4-ethoxy-2, 3-difluoro benzamide

Quantum chemical determination of molecular geometries and spectral investigation of 4-ethoxy-2, 3-difluoro benzamide

Computational studies of vibrational spectra and molecular properties of 6-methyluracil using HF, DFT and MP2 methods

Surface anchoring mode‐dependent hydrolysis reactions of hydrazone groups on gold examined by pH‐dependent Raman spectroscopy

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