Browsing by Author "Karayel, Arzu"
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Item Open Access Aromatik asit içeren bazı kristallerin molekül yapılarının X-ışınları kırınımı yöntemiyle incelenmesi ve kuantum mekaniksel hesaplamaları(Türkiye Kimya Derneği, 2015) Aslantaş, M.; Karayel, Arzu; Çelik, Ö.; Arslan, A.Aromatic-structured acids and their complexes are having with biological importance, in particular molecules which are used in the food industry due to enzymatic activity and antimicrobial properties. In this study, crystal structure analyses were performed by X-ray diffraction method, and biological analysis of synthesized aromatic-structured complex molecules determined. In order to support and compare of the experimental results for these complexes, the quantum mechanical Hartree-Fock (HF) and Density Functional Theory (DFT) methods were investigated by theoretical calculations. Many information at the atomic level for the complex molecules such as, conformations in the unit cell, energies, bond lengths and angles, molecular packing, intra- and inter-molecular hydrogen bonding interactions were presented.Item Open Access Theoretical study of hydrogen adsorption in Ti-decorated capped carbon nanotube(Taylor and Francis Ltd., 2017) Niaz, Shanawer; Abbasian, Hamed; Badar, Manzoor Ahmad; Anwar-ul-Haq, Muhammad; Karayel, ArzuWe present ab initio study using dispersion-corrected density functional theory calculations to investigate the hydrogen interaction with Ti-coated, one end closed, single-walled carbon nanotube (SWCNT). Our results demonstrate that a single Ti atom binds up to five hydrogen molecules on SWCNT cap top, whereas adsorption of four hydrogen molecules is energetically more favourable. The analyses fromadsorption energy profile, highest occupied molecular orbital–lowest unoccupied molecular orbital gap and Mulliken charge distribution show contrast in first hydrogen molecule adsorption compared with the rest of four configurations. This is clearly due to the strongly different bonding nature of first hydrogen adsorption among others, between hydrogen molecules and Ti-coated SWCNT. These results not only support our understanding of adsorption nature of hydrogen in Ti-coated SWCNTs but also suggest new directions for smart storage techniques.