Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol

Ulaş, Yeliz

doi:10.32571/ijct.751001

Cited by 4 publications

(1 citation statement)

References 26 publications

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“…19 In recent years, theoretical properties, especially the non-linear properties for organic and organometallic compounds in the numerous studies have been investigated. [20][21][22] It is understood from the literature that, organic compounds containing metal complexes with coordinated metal centres attract more attention. 23 The delocalization of conjugated π electrons and π bond conjugation are present in the structure of nonlinear optics.…”

Section: Introductionmentioning

confidence: 99%

Structural and theoretical study based on DFT calculations of 3-Methyl-4-[3-ethoxy-(2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one

Kotan

Kardaş

2021

International Journal of Chemistry and Technology

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The molecular structure optimization of 3- -benzylidenamino]-4,5-dihydro -1H-1,2,4-triazol-5-one was obtained using the HF method and "B3LYP, B3PW91" functionals in the DFT method at the 6-31G (d, p) basis sets. The structure characterization performed using infrared (FT-IR), 13 C-NMR and 1 H-NMR spectral tools. Computational IR data was obtained at the Veda4f program. Theoretical 1 H/ 13 C-NMR(DMSO) isotropic shift values were assigned according to the GIAO method in the DMSO solvent. All the experimental data were available in the literature, these values are consistent with the calculated. Also, the theoretical results of different functionals were compared with each other. The HOMO-LUMO energies and energy difference (eV) were calculated and three-dimensional images are drawn. The no need to use the electronic parameters have been found using the energy difference (ΔE). The thermodynamics properties, mulliken atomic charges, geometric properties, dipole moments, total energy were calculated. The non linear optical (NLO) analysis was carried out. Additionally, with the MEP surface map, the nucleophilic and electrophilic regions of the molecule were determined.

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Section: Introductionmentioning

confidence: 99%

Structural and theoretical study based on DFT calculations of 3-Methyl-4-[3-ethoxy-(2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one

Kotan

Kardaş

2021

International Journal of Chemistry and Technology

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Synthesis, Spectroscopic Characterization (FT-IR, NMR, UV), NPA, NBO, NLO, Thermochemical Analysis and Molecular Docking Studies of 2-((4-hydroxyphenyl)(piperidin-1-yl)methyl)phenol

Ulaş

2021

J. Comput. Biophys. Chem.

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In this study, a new alkylaminophenol compound was synthesized and characterized by spectroscopic techniques (FT-IR, NMR, UV). The optimized molecular geometry and the vibrational wavenumbers were calculated using density functional theory (DFT) B3LYP/WB97XD and HF methods with 6-311++ G([Formula: see text], [Formula: see text]) basis set. Thus, theoretical data were compared within themselves before comparing with experimental data. The detailed interpretation of the vibrational spectra has been carried out by VEDA program. 1H-NMR and [Formula: see text]C-NMR chemical shifts of the compound were calculated using GIAO/IEFPCM method in CDCl3. Using time-dependent (TD-DFT) approach electronic properties such as HOMO and LUMO energies, the electronic spectrum of the title compound has been studied and reported. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Linear polarizability, anisotropic linear polarizability and hyperpolarizability values of the title compound were found to be higher than the values of the pNA compound that are used as a standard substance in the NLO analysis. Molecular electrostatic potential (MEP), the thermodynamic properties (heat capacity, entropy and enthalpy) were calculated. Also, to investigate the biological properties of the title compound, molecular docking was done with DNA(PDB ID: 414D). It has been observed that the effective interaction is hydrogen bonds.

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Synthesis, spectral characterization, DFT, and molecular docking studies of 2 - ((2,3-Dihydrobenzo [b] [1,4] dioxin-6-yl) (1H-indol-1-yl) methyl) phenol compound

Ulaş

2021

International Journal of Chemistry and Technology

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Synthesis of an alkylaminophenol compound used as a drug active material was carried out and the structural analysis of the compound was investigated experimentally and theoretically. For theoretical calculations, DFT / B3LYP method and 6-311 ++ G (d, p) set were used. Many properties of the compound; Spectral data, bond length, bond angle, dihedral angles, thermodynamic parameters, molecular surface, FMO analysis, nonlinear optical (NLO) properties and Natural Bond Orbital analysis were theoretically investigated. Also, a molecular docking study shows that the title compound might exhibit inhibitory activity against 2RAW protein.

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Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol

Cited by 4 publications

References 26 publications

Structural and theoretical study based on DFT calculations of 3-Methyl-4-[3-ethoxy-(2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one

Structural and theoretical study based on DFT calculations of 3-Methyl-4-[3-ethoxy-(2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one

Synthesis, Spectroscopic Characterization (FT-IR, NMR, UV), NPA, NBO, NLO, Thermochemical Analysis and Molecular Docking Studies of 2-((4-hydroxyphenyl)(piperidin-1-yl)methyl)phenol

Synthesis, spectral characterization, DFT, and molecular docking studies of 2 - ((2,3-Dihydrobenzo [b] [1,4] dioxin-6-yl) (1H-indol-1-yl) methyl) phenol compound

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