Optimized geometry, spectroscopic characterization and nonlinear optical properties of carbazole picrate: a density functional theory study

Arioğlu, Çağla; Tamer, Ömer; Avcı, Davut; Atalay, Yusuf

doi:10.1007/s12648-018-1258-5

Cited by 7 publications

(3 citation statements)

References 41 publications

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“…The results show a pure stretching NH vibration in EA group at 3585.3, 3586.6, and 3584.7 cm −1 for E closed , U closed , and H closed , respectively, while for open conformers this value slightly decreases in 3576.8, 3575.1, and 3573.0 cm −1 for E open , U open , H open conformers, respectively. The reported value for stretching N‐H vibration occurs at 3271 cm −1 [50]. The pure stretching OH vibration occurs at 3345.2, 3342.7, and 3334.9 cm −1 for E closed , U closed , and H closed , respectively.…”

Section: Resultsmentioning

confidence: 99%

“…The open conformers increased the value of the pure stretching OH vibration with a frequency located in 3756.5, 3758.5, and 3755.2 cm −1 for E open , U open , and H open , respectively. According to the reported value, the hydroxyl group forming hydrogen bond shows a band close to 3522 cm −1 [50]. The OH bending vibration is assigned in one frequency for closed conformers while in open conformers it is distributed in three frequencies, for example for E closed at 1484.0 cm −1 , and for E open at 1415.3, 1278.1, 1239.8 cm −1 .…”

Section: Resultsmentioning

confidence: 99%

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Theoretical NMR and IR spectroscopic analyses of the preferred conformers of the neurotransmitter anandamide

Castro

Rangel‐Galván

Dávila

et al. 2023

Int J of Quantum Chemistry

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Anandamide, an endogenous fatty acid, displays a wide conformational space due to the nature of its chemical structure, particularly its polyunsaturated aliphatic chain component (omega-6 fatty acid). Six main minima are considered after a conformational search based on the MM+ method, namely, extended shape, U-shape, and hairpin shape with either an open or a closed conformation of the ethanolamide (EA) ring. For these six conformers, DFT calculations were performed to theoretically characterize their structural stability, NMR and IR spectroscopic, and electronic properties using the BP86/cc-pVTZ level of theory with the solute-implicit solvent model PCM. DLPNO-CCSD(T) level of theory was used for comparison with DFT results.Our results indicate that the conformers with closed EA ring are more stable than their corresponding open ring counterparts. With the NMR and IR spectroscopies was characterized the formation of the intramolecular hydrogen bond in the closed conformers of the EA ring. The electronic properties investigated include the calculation of the frontier molecular orbitals (FMO), the molecular electrostatic potential (MEP), and the natural bond orbitals (NBO). Additionally, the multiscale ONIOM QM1/QM2 model was used to simulate a solute-explicit solvent system and molecular dynamics simulations were used to simulate the anandamide systems embedded in a hydrated symmetric POPC membrane and in aqueous solution. The results suggest that alkyl-middle and EA groups in anandamide may play an important role in the ligand-receptor interaction.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Theoretical NMR and IR spectroscopic analyses of the preferred conformers of the neurotransmitter anandamide

Castro

Rangel‐Galván

Dávila

et al. 2023

Int J of Quantum Chemistry

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show abstract

“…Recent molecular modelling studies of organic molecules illustrate their unique optical properties and confirm them to be suitable candidates for nanophotonics, terahertz photonics and optical image processing [20][21][22][23]. In this study, we investigate the molecular response of D-π-A conjugated organic dye molecules (Disperse Red 1 (DR1) and Disperse Red 73 (DR73)) using Time-Dependent Density Functional Theory (TD-DFT) and compare it with parent azobenzene structure to highlight the effect of substituents.…”

Section: Introductionmentioning

confidence: 97%

Investigating functional performance and substituent effect in modelling molecular structure, UV-visible spectra, and optical properties of D-π-A conjugated organic dye molecules: a DFT and TD-DFT study

Chanana

Batra

2021

J Mol Model

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The molecular structure, UV-Visible spectra, and optical properties of D-π-A conjugated organic dye molecules (Disperse Red 1 (DR1) and Disperse Red 73 (DR73)) were analyzed using Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) and compared with Azobenzene molecule to study the effect of Donor and Acceptor substituents on the molecular properties. The performance of DFT functionals is investigated using B3LYP hybrid functional and three long-range corrected functionals (CAM-B3LYP, LC-ωPBE, and ωB97XD) in conjunction with 6-31G(d,p) basis set. Using TD-DFT, we calculate the vertical excitation energies and transition dipole moment values for 100 excited states. These values were further utilized to calculate frequency dependent polarizability under Sum-Over-States (SOS) formalism and refractive index of these molecular systems. We observe that B3LYP and CAM-B3LYP perform well in estimating molecular structures while CAM-B3LYP models the UV-Visible spectra of molecules with the least error compared to experimental results. Therefore, CAM-B3LYP is reported to be the most suitable candidate for modelling disperse dye molecules. Large polarizability response is also observed for these molecules (DR1 and DR73) in comparison to parent Azobenzene structure due to charge transfer between donor and acceptor groups. For DR1 and DR73 molecules, α xx component of polarizability dominates in contrast to azobenzene where α zz dominates. The HOMO → LUMO transition during excitation contributes to the peak molecular response in simulated UV-Visible spectra. The high polarizability response of selected D-π-A conjugated molecules in comparison to parent molecule suggests that these molecules are promising candidates for tailor-made photonic and optoelectronic device development.

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Halogen bonding interactions in the XC5H4N···YCF3 (X = CH3, H, Cl, CN, NO2; Y = Cl, Br, I) complexes

et al. 2020

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Optimized geometry, spectroscopic characterization and nonlinear optical properties of carbazole picrate: a density functional theory study

Cited by 7 publications

References 41 publications

Theoretical NMR and IR spectroscopic analyses of the preferred conformers of the neurotransmitter anandamide

Theoretical NMR and IR spectroscopic analyses of the preferred conformers of the neurotransmitter anandamide

Investigating functional performance and substituent effect in modelling molecular structure, UV-visible spectra, and optical properties of D-π-A conjugated organic dye molecules: a DFT and TD-DFT study

Halogen bonding interactions in the XC5H4N···YCF3 (X = CH3, H, Cl, CN, NO2; Y = Cl, Br, I) complexes

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