H
Hatice Doğan
Publications - 6
Citations - 85
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.
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FT-IR, Laser-Raman spectra and quantum chemical calculations of methyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate-A DFT approach.
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.
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Vibrational frequency analysis, FT-IR and Laser-Raman spectra, DFT studies on ethyl (2E)-2-cyano-3-(4-methoxyphenyl)-acrylate
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.
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Vibrational frequency analysis, FT-IR, DFT and M06-2X studies on tert-Butyl N-(thiophen-2yl)carbamate.
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.
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Vibrational spectroscopy (FT-IR and Laser-Raman) investigation, and computational (M06-2X and B3LYP) analysis on the structure of 4-(3-fluorophenyl)-1-(propan-2-ylidene)-thiosemicarbazone.
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.
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Experimental FT-IR, Laser-Raman and DFT spectroscopic analysis of 2,3,4,5,6-Pentafluoro-trans-cinnamic acid.
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.