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Author

Hatice Doğan

Bio: Hatice Doğan is an academic researcher. The author has contributed to research in topics: HOMO/LUMO & Density functional theory. The author has an hindex of 6, co-authored 6 publications receiving 70 citations.

Papers
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Journal ArticleDOI
TL;DR: The theoretical optimized geometric parameters and vibrational frequencies of a newly synthesized anti-tumor and anti-inflammatory agent have been found to be in good agreement with the corresponding experimental data and results in the literature.

23 citations

Journal ArticleDOI
TL;DR: The highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital [LUMO] energy and the other related molecular energy values of the compound have been investigated by using the same theoretical calculations.

17 citations

Journal ArticleDOI
TL;DR: The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory and found to be in good agreement with the corresponding experimental data, and with related literature results.

15 citations

Journal ArticleDOI
TL;DR: The highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbital energy levels and other related molecular energy values of the compound have been determined using the same level of theoretical calculations.

12 citations

Journal ArticleDOI
TL;DR: The theoretical optimized geometric parameters and vibrational frequencies of a newly synthesized 2,3,4,5,6-Pentafluoro-trans-cinnamic acid have been found to be in good agreement with the corresponding experimental data, and with the results in the literature.

11 citations


Cited by
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Journal ArticleDOI
10 Mar 1970

8,159 citations

Journal ArticleDOI
TL;DR: In this paper, an IoT proficiency in restoring the fresh condition of natural dye-sensitized solar cells once again by refilling the photo-sensor from its dye-degraded condition is conceived.
Abstract: The thoughtful implementation of Internet of Things (IoT) expertise to sustainable progress in environment friendly renewable energy sector is significant for future energy conversion, storage and usage. The exploration of IoT proficiency in restoring the fresh condition of natural dye-sensitized solar cells once again by refilling the photo-sensitizer from its dye-degraded condition is conceived. This concept will eliminate one of the key limitations of dye-sensitized solar cells in real-world application. Potential environment friendly organic dyes were separated from the Butea Monosperma petals and employed for proficient titanium dioxide (TiO2) photo-anodes. Butein and Lanceoletin are prominent colorants existent in the organic source (Butea Monosperma petals) and enhanced molecular structures premeditated. The colorant-sensitized TiO2 NPs underwent the structural, photosensitive, spectral and IV (current–voltage) readings. Comparative DFT (density functional theoretical) and experimental studies on the spectroscopic, electronic and nonlinear opto-response characteristics of Butein and Lanceoletin were performed. The change in HOMO–LUMO energy which governs kinetic steadiness, chemical reactivity, chemical softness, hardness and MEP (molecular electrostatic potential) of molecules has been intended at B3LYP@6-311G (d, p). Environment friendly, price-effective NDSSCs were made by using organic photo-anodes.

69 citations

Journal ArticleDOI
TL;DR: In this paper, an energy-aligned capping ligand was used to accelerate charge transport in perovskite quantum dot (PQD) solids, where the ligands were used to prepare methylammonium le...
Abstract: Compared to bulk perovskites, charge transport in perovskite quantum dot (PQD) solids is limited. To address this issue, energetically aligned capping ligands were used to prepare methylammonium le...

51 citations

Journal ArticleDOI
TL;DR: In this paper, a combined experimental and theoretical study on ground state molecular structure, spectroscopic and nonlinear optical properties of the chalcone derivative 3-(2-Chloro-6-fluoropheny1)-1-(2 -thienyl) prop-2-en-1-one (2C6F2SC) is reported.

35 citations

Journal ArticleDOI
TL;DR: In this article, the structure of a novel 3-acetoxy-2-methyl-N-(4-methoxyphenyl) benzamide, was analyzed both experimentally and theoretically using three methods, X-ray single crystal diffraction technique, IR spectroscopy, and quantum chemical computation.

31 citations