Vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 4-chloro-2-(trifluoromethyl) aniline based on DFT calculations

Arivazhagan, M.; Subhasini, V.P.; Austine, A.

doi:10.1016/j.saa.2011.10.026

Cited by 30 publications

(7 citation statements)

References 39 publications

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“…The lattice parameters are calculated to be a = 14.203(3) Å, b = 9.220(2) Å, c = 21.294(4) Å, α = γ = 90° and β = 95.59(3)°. The volume of the unit cell is calculated to be = 1404.0(4) (Å) 3 . The asymmetric unit of anilinium malonate consists of six anilinium cation and six malonate anion with unit cell contains 12 molecules.…”

Section: Resultsmentioning

confidence: 99%

“…The derivatives of aniline usually form inter-or intra-molecular hydrogen bonding in solid state or with solvent in solutions due to its interesting polarity (electron donor) of amino group. Aniline and its derivatives have been widely used as starting materials for chemicals, pharmaceuticals, dyes, electro-optical, biological, materials science and many other industrial processes [2][3][4]. Many researchers have studied the properties of pure as well as doped aniline and its derivatives [5][6][7][8][9].…”

Section: Introductionmentioning

confidence: 99%

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Structural, Spectroscopic and Hirshfeld Surface Analysis of Anilinium Malonate

et al. 2019

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The comprehensive elucidation of the crystal structure, vibrational and Hirshfeld surface analysis of new crystalline product anilinium malonate C6H5NH3 +. C3H3O4 – are presented in this communication. Single crystals of anilinium malonate have been grown by the method of slow evaporation at room temperature. Single crystal XRD study has been carried out to study the structural properties of the grown crystal and it reveals that the crystal crystallizes in the monoclinic system with centrosymmetric space group P2(1)/n. Room temperature powder infrared and Raman spectra of the aniline malonic acid molecular complex (1:1) were carried out. All the characteristic frequencies present in the crystal gives the notable vibrational effect. Hirshfeld surface analysis has been carried out to know the intercontact between the atoms in the structure of the grown crystal.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Structural, Spectroscopic and Hirshfeld Surface Analysis of Anilinium Malonate

et al. 2019

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“…Time Density Functional Theory (TD-TDFT) calculation was carried out with Gaussian'03 (Frisch, et al, 2004) using Becke-Lee-Young-Parr composite exchange correlation functional (B3LYP) and 6-31G* basis set for the geometry optimized structure of 2, 3-DPCP in different solvent (methanol, dichloromethane and n-hexane), leading to the energy minima, the determination of the convergence properties of the molecules with the imposition of Cs point group symmetry it modelled structures (Arivazhagan., Subhasini and Austine, 2012) (Kosar B, 2012). This method was also employed to calculate and analyze the spectral shifts and the absorbance measurements in the Ultra violet (UV) range.…”

Section: Methodsmentioning

confidence: 99%

Time Dependent- Density Functional Theory calculations on frequency-dependent photophysical properties of 2, 3-diphenylcyclopropenone

Adeoye

2017

Fountain Journal of Natural and Applied Sciences

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Time Dependent Density Functional Theory (TD-DFT/B3LYP/6-31G*) calculations have been performed on the optimized structure of 2, 3-diphenylcyclopropenone (DPCP) in the UV region of the spectra; giving energies, oscillator strength, dipole moment, Âµ and polarizability, Î± in solvents of different polarities. The study was also extended to the number of transitions, frontier orbital energy gaps (ELUMO - EHOMO) analysis of this strained ring donorâ€“acceptor (D-A) molecular system to calculate its ionization potential (I), electron affinity (EA) and global hardness (Î·) in the solvent of choice. This aids in understanding the relationship between the structure and properties of this molecule.TD-DFT/B3LYP/6-31G* calculation results, when compared with the reported experimental studies results of the solvatochromic shift properties of this molecule, showed ten excited singlet states for DPCP in the UV region. This indicates minimum overlap of the electronic transition bands computationally. The increased Î”ELUMO-HOMO (4.09 - 4.31eV), I and Æž, the lower dipole moments and polarizability values as solvent polarity increased, suggests high stability of this compound in polar solvents. The excess polarizabilities obtained for its singlet excited states show that the excited state of this compound is more polar than its ground state, and that, the molecule is chemically active.

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“…The tentative assignment of all fundamental vibrational modes was provided as supplementary material (see Tables S1 and S2). In general, the theoretical vibrational frequencies predicted are overestimated, since no anharmonicity deviations are considered in the oscillator model of the program [18] , therefore the frequency values had to be scaled by a given factor in order to get a better match with the experimental frequency values observed [32] . In the present study, two different scaling factors were used [32 , 33] .…”

Section: Vibrational Analysismentioning

confidence: 99%

Assessment of the molecular structure and spectroscopic properties of CF3-substituted sulfinylaniline derivatives

Chemes

Lezama

Cutin

et al. 2021

Journal of Molecular Structure

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The presence of a perfluorinated functional group as a substituent of the aromatic ring in m -and otrifluoromethylsulfinylaniline may provide conformational and vibrational properties of interest for the synthesis of compounds of pharmacological relevance, as it was observed for other N-sulfinylaniline derivatives previously reported. The air sensitive and highly reactive compounds under study were prepared by the reaction of the corresponding aniline derivatives and thionyl chloride. The liquid samples were characterized by FT IR, Raman and NMR ( 1 H and 13 C) spectroscopies and GC/MS spectrometry. The experimental spectra indicate the presence of a single conformer of syn geometry ( syn of the C-N bond with respect to the S = O bond), in good agreement with results obtained by quantum chemical calculations derived from the Functional Density Theory. The stable conformation found as the global minimum of the potential energy surface was rationalized by considering intramolecular orbital interactions evinced by a Natural Bond Orbital (NBO) analysis and the quantum theory of Atoms In Molecules (AIM). Through this last approach, an intramolecular C-H O interaction meeting the characteristics of an anti -hydrogen bond was found.

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Vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 4-chloro-2-(trifluoromethyl) aniline based on DFT calculations

Cited by 30 publications

References 39 publications

Structural, Spectroscopic and Hirshfeld Surface Analysis of Anilinium Malonate

Structural, Spectroscopic and Hirshfeld Surface Analysis of Anilinium Malonate

Time Dependent- Density Functional Theory calculations on frequency-dependent photophysical properties of 2, 3-diphenylcyclopropenone

Assessment of the molecular structure and spectroscopic properties of CF3-substituted sulfinylaniline derivatives

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