Experimental FTIR and FT-Raman and theoretical studies on the molecular structures of monomer and dimer of 3-thiopheneacrylic acid

Issaoui, Noureddine; Ghalla, Houcine; Brandán, Silvia Antonia; Bardak, Fehmi; Flakus, Henryk T.; Ataç, Ahmet; Oujia, Brahim

doi:10.1016/j.molstruc.2017.01.074

Cited by 65 publications

(36 citation statements)

References 53 publications

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“…Moreover, in equilin the presence of a C=C in the B ring increase the number of C=C increasing the corresponding force constant to 6.86 mdyn Å -1 . The force constants predicted for the three species present value similar to the observed in other species containing similar groups [32,[34][35][36][37][38][39][40][41][48][49][50][51][52][53][54].…”

Section: -10 CM -1 Regionsupporting

confidence: 72%

“…A careful detail of the assignments of those modes for the three species can be seen in Table 7 where the most intense bands are assigned to the C=O and C=C stretching modes. Hence, the intense IR and Raman bands between 1751 and 1496 cm -1 can be easily assigned to the C=O and C=C stretching modes corresponding to the three species, as reported for species containing these groups [34][35][36][37][38][39][40][41]. Obviously, those C=O and C=C bonds present double bond characters and, for these reasons, their vibration modes are observed at higher wavenumbers but, the C-C bonds with partial double bond characters are predicted at lower wavenumbers, thus, they can be assigned between 1454 and 1325 cm -1 , as observed in Table 7.…”

Section: Atomic Mk and Mulliken Charges And Molecular Electrosctatic mentioning

confidence: 57%

“…Here, the assignments oh three species were performed considering the corresponding normal internal coordinates, transferable scaling factors and only contributions ≥ 10%. In addition, the frontier orbitals and some remarkable descriptors were used to predict reactivities and behaviours of three species [31][32][33][34][35][36][37][38][39][40][41]. The predicted Raman spectra in activities were converted to intensities for a better correlation with the experimental one [42,43].…”

Section: Methodsmentioning

confidence: 99%

“…Another form different of analyzing the stabilities of these species is through of the Bader's theory of atoms in molecules (AIM) where is possible to examine possible H bonds and/or intra-molecular interactions by using the topological properties with the AIM2000 program [46,47]. This study request the calculations of electron density, (r), the Laplacian values,  2 (r), the eigenvalues (1, 2, 3) of the Hessian matrix and, the |λ1|/λ3 ratio in the bond critical points (BCPs) and ring critical points (RCPs) by using the B3LYP/6-31G* method, according to other species with different rings [32][33][34][35][36][37][38][39][40][41][42]. The results for equilenin, equilin and estrone in gas phase species are presented in Table 5.…”

Section: Atomic Mk and Mulliken Charges And Molecular Electrosctatic mentioning

confidence: 99%

“…The frontier orbitals are parameters frequently used in the determination of gap values, as suggested by Parr and Pearson [31], because from their differences can be predict the reactivities and, also, with the gap values it is possible to calculate some descriptors of great interest to predict the behaviours of species in different media [32][33][34][35][36][37][38][39][40][41]. Hence, the frontier molecular HOMO and LUMO orbitals, gap values and the chemical potential (μ), electronegativity (χ), global hardness (η), global softness (S), global electrophilicity index (ω) and global nucleophilicity index (E) descriptors of equilenin, equilin and estrone in gas phase by using the B3LYP/6-31G* method are summarized in Table 6.…”

Section: Atomic Mk and Mulliken Charges And Molecular Electrosctatic mentioning

confidence: 99%

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Structural and vibrational studies of equilenin, equilin and estrone steroids

2019

Biointerface Res Appl Chem

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Three species associated with estrogens have been studied in this work, equilenin, equilin and estrone. Their molecular structures have been theoretically studied in gas phase with the hybrid B3LYP/6-31G* method. NBO, AIM and frontier orbital calculations were computed for the three species at the same level of theory. Higher dipole moment and volume were observed for estrone while equilin presents higher volume than equilenin but lower dipole moment value. Probably, the unsaturated C=C in the B ring of equilin could explain those differences. The differences observed in the properties could be clearly explained by differences in the dihedral angles. The analyses of MK and Mulliken charges evidence the higher variations on the C atoms common to the B, C and D rings in the three species. The mapped MEP surfaces show that both A and B rings of equilenin are different from the other ones because they have aromatic naphthalene core, as was evidenced experimentally. The NBO studies support the higher stability of equilin, in relation to equilenin and estrone while the AIM analyses reveal the higher stability for estrone. The gap values suggest that equilenin is the most reactive species due to its higher global electrophilicity value, in agreement with the higher stability observed for this species while the higher global nucleophilicty values are observed for equilin and estrone. Here, the harmonic force fields, scaled force constants and the complete assignments of 108, 114 and 120 vibration modes for equilenin, equilin and estrone, respectively are reported for first time.

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Section: -10 CM -1 Regionsupporting

confidence: 72%

Section: Atomic Mk and Mulliken Charges And Molecular Electrosctatic mentioning

confidence: 57%

Section: Methodsmentioning

confidence: 99%

Section: Atomic Mk and Mulliken Charges And Molecular Electrosctatic mentioning

confidence: 99%

Section: Atomic Mk and Mulliken Charges And Molecular Electrosctatic mentioning

confidence: 99%

See 3 more Smart Citations

Structural and vibrational studies of equilenin, equilin and estrone steroids

2019

Biointerface Res Appl Chem

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Growth, Optical, Thermal, Antibacterial Activity and Computational Study of Highly Efficient Organic NLO Crystal: 2‐Amino‐1‐methyl‐4‐oxo‐4, 5‐dihydro‐1H‐imidazol‐3‐ium 4‐methyl‐benzene‐sulfonate

Shyla,

Jebamalar,

Vinitha

2023

Cryst. Res. Technol.

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A good organic single crystal of 2‐Amino‐1‐methyl‐4‐oxo‐4, 5‐di‐hydro‐1H‐imidazol‐3‐ium 4‐methyl‐benzene‐sulfonate (2ADPTS) is grown by slow evaporation technique, and the orthorhombic system with noncentrosymmetric space group (P212121) is corroborated by single‐crystal X‐ray diffraction analysis. The structural parameters of the 2ADPTS crystal are investigated and weighted up with the theoretical interpretation. The Hydrogen–Hydrogen interaction with (43.6%) in 2ADPTS promotes crystal structure packing stabilization. The presence of various functional groups and chemical composition of the 2ADPTS compound is identified by FTIR and FT‐Raman spectroscopy. The natural bond orbital evaluation interprets all the possible hydrogen bonding interactions and charge delocalizations in the crystal structure. Thermal analysis confirmed the thermal stability of the 2ADPTS crystal. The absorption spectrum of the 2ADPTS crystal is recorded using UV–Vis spectroscopy. The third‐order nonlinear property of the 2ADPTS crystal is confirmed by using the Z‐scan technique. The higher significant antibacterial activity of 2ADPTS is carried out by the standard Kirby‐Bauer test against four pathogenic bacteria commonly called the agar well diffusion process.

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Molecular Docking and DFT Calculations of Anthracene: Insights from Quantum Chemical Methods

Vijayakumar,

Viji,

Vanasundari

et al. 2023

Cryst. Res. Technol.

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The molecular structure and spectroscopic data of (2E)‐1‐(Anthracen‐9‐yl)‐3‐(4‐nitrophenyl)prop‐2‐en‐1‐one are obtained from DFT (B3LYP) with 6‐31G(d,p) and 6‐31G+(d,p) basis set calculations. The geometry of the molecule is fully optimized, vibrational spectra are calculated and fundamental vibrations are assigned on the basis of potential energy distribution (PED) of the vibrational modes. Molecular parameters such as bond length and bond angle are calculated with the same level of theory. The intramolecular charge transfer is calculated by means of natural bond orbital analysis (NBO). Besides, the molecular electrostatic potential (MEP), HOMO ‐ LUMO, Fukui functions, RDG and ELF are performed. The biological effect is made on the basis of prediction of molecular docking results.

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Experimental FTIR and FT-Raman and theoretical studies on the molecular structures of monomer and dimer of 3-thiopheneacrylic acid

Cited by 65 publications

References 53 publications

Structural and vibrational studies of equilenin, equilin and estrone steroids

Structural and vibrational studies of equilenin, equilin and estrone steroids

Growth, Optical, Thermal, Antibacterial Activity and Computational Study of Highly Efficient Organic NLO Crystal: 2‐Amino‐1‐methyl‐4‐oxo‐4, 5‐dihydro‐1H‐imidazol‐3‐ium 4‐methyl‐benzene‐sulfonate

Molecular Docking and DFT Calculations of Anthracene: Insights from Quantum Chemical Methods

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