Quantum mechanical calculations and spectroscopic (FT-IR, FT-Raman and UV) investigations, molecular orbital, NLO, NBO, NLMO and MESP analysis of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl] benzene-1-sulfonamide

Govindasamy, P.; Gunasekaran, S.

doi:10.1016/j.molstruc.2014.10.011

Cited by 42 publications

(7 citation statements)

References 45 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For arenesulfonamides, the conformational analysis was performed in all phases using X‐ray, low‐temperature NMR spectroscopy, and DFT calculations . Similar investigations were performed for sulfonamides containing the pyrazol and pyridinyl heterocycles in the molecule . Host‐guest interactions of high energy (22‐25 kcal/mol) were found in the crystals of molecular complexes of 18‐crown‐6 with arenesulfonamides .…”

Section: Introductionsupporting

confidence: 60%

Acid‐base properties and supramolecular structure of N‐[(hydroxymethyl)triazolyl]triflamides: DFT, ab initio, and FTIR study

Shainyan

Chípanina

Oznobikhina

et al. 2016

J of Physical Organic Chem

View full text Add to dashboard Cite

For N‐{[2‐(hydroxymethyl)‐2H‐1,2,3‐triazolyl‐4‐yl]methyl}triflamide 1, N‐{[2‐(hydroxymethyl)‐2H‐1,2,3‐triazolyl‐4‐yl]methyl}‐N‐phenyltriflamide 2, and N,N‐bis{[2‐(hydroxymethyl)‐2H‐1,2,3‐triazolyl‐4‐yl]methyl}triflamide 3, the proton affinities of the triazole nitrogen atoms and the hydroxy and sulfonyl oxygen atoms as well as the energies of formation of the conformers with intramolecular H‐bonds and dimers with intermolecular NH⋯N, OH⋯N, OH⋯O═S, and NH⋯O═S H‐bonds were calculated by density functional theory and second‐order Møller‐Plesset perturbation methods. Quantum Theory of Atoms in Molecules analysis was performed to investigate the nature of H‐bonds. According to Fourier transform infrared spectroscopy, in CH2Cl2 solution, the monomeric molecules of 1 to 3 exist in the equilibrium with cyclic dimers having the OH⋯N hydrogen bonds.

show abstract

Section: Introductionsupporting

confidence: 60%

Acid‐base properties and supramolecular structure of N‐[(hydroxymethyl)triazolyl]triflamides: DFT, ab initio, and FTIR study

Shainyan

Chípanina

Oznobikhina

et al. 2016

J of Physical Organic Chem

View full text Add to dashboard Cite

show abstract

“…Our calculated values showed that presence of N–H molecule in AB113 results in the constant occurrence of absorption bands. This is because N–H has its own frequency and vibrates independently of the other groups in the molecule [48]. A very strong N–H stretching is found at the frequency value of 3299.1 cm −1 .…”

Section: Resultsmentioning

confidence: 94%

“…In heterocyclic aromatic compounds, N–H vibrations appear in the region of 3000-3500 cm −1 [48]. In FTIR spectrum, a medium absorption band observed roughly at 3382.08 cm −1 exhibits N–H vibrations.…”

Section: Resultsmentioning

confidence: 99%

“…The MEP map, created by nuclei and electrons, are often used to interpret the chemical reactivity of a molecule for electrophilic and nucleophilic attacks. Visualized by GaussView 05 program with different color grading, it is a useful tool to explain the intermolecular interaction between the polar species [48]. Furthermore, it helps to determine the atomic charges within a molecule [49] and define the regions of positive and negative potential through three dimensional map.…”

Section: Theory/calculationmentioning

confidence: 99%

See 1 more Smart Citation

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

Asghar

Bello

Raman

et al. 2019

Heliyon

View full text Add to dashboard Cite

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.

show abstract

“…The natural bond orbital (NBO) investigation gives a useful method for studying interesting features of intra and intermolecular bonding and interaction between bonds and also gives a convenient basis for investigating charge transfer in molecular systems [29]. Additional useful aspect of NBO method is that it gives information about interaction in both filled and virtual orbital spaces that could enhance the analysis of intra and intermolecular interactions [30].The NBO analysis is important for understanding the delocalization effect from lone pairs (donor) to anti-bonding orbitals (acceptor) [31].The second order Fock matrix was carried out to evaluate the donor-acceptor interactions in the NBO analysis [32][33][34]. The results of interactions are the loss of occupancy from the localized NBO of the idealized Lewis structure into an empty non-Lewis orbital.…”

Section: Nbo Analysismentioning

confidence: 99%

Vibrational and Molecular Structural Investigations of Pioglitazone Combined Study of Experimental and Quantum Chemical Calculations (Density Functional Theory)

Rajesh¹,

Gunasekaran²,

Rajesh³

2018

IJCTR

Self Cite

View full text Add to dashboard Cite

The Fourier transform-Raman (FT-Raman) and Fourier transform infrared (FT-IR) spectra of (RS)-5-(4-[2-(5-ethylpyridin-2-yl) ethoxy] benzyl) thiazolidine-2,4-dione (pioglitazone) were studied in the region of 4000-100 cm-1 and 4000-400 cm-1 respectively. The theoretical spectral investigation of pioglitazone are also carried out by using density functional theory (DFT) with 6-31G (d,p) basis set. Experimental and theoretical values are compared. The entire vibrational assignments were carried out on the basis of the potential energy distribution (PED) of the vibrational modes using VEDA 4 program. The optimized geometry of the compound was calculated from the DFT-B3LYP. HOMO-LUMO energy gap has been calculated. The molecular geometry parameters like bond angle and bond length have been computed. The molecular stability arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The Mullikan atomic charges have been computed. The molecular electrostatic potential (MEP) are also carried out to study the molecular interactions in the title molecule.

show abstract

Quantum mechanical calculations and spectroscopic (FT-IR, FT-Raman and UV) investigations, molecular orbital, NLO, NBO, NLMO and MESP analysis of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl] benzene-1-sulfonamide

Cited by 42 publications

References 45 publications

Acid‐base properties and supramolecular structure of N‐[(hydroxymethyl)triazolyl]triflamides: DFT, ab initio, and FTIR study

Acid‐base properties and supramolecular structure of N‐[(hydroxymethyl)triazolyl]triflamides: DFT, ab initio, and FTIR study

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

Vibrational and Molecular Structural Investigations of Pioglitazone Combined Study of Experimental and Quantum Chemical Calculations (Density Functional Theory)

Contact Info

Product

Resources

About