MC19 (M = B, Si, Al and Ga) fullerenes: Adsorption mechanisms of 1,4-diformylpiperazine
Articles > Article · 2017
Authors: Ozgur Alver, Cemal PARLAK, Ponnadurai RAMASAMİ
Adsorption Science & Technology, Journal Indexed in SCI Expanded, International, WoS, 2017, vol 36, pp 788-796
Summary
Fullerenes and piperazines have been investigated, particularly, in the field of nanoscience and medicinal chemistry. In the present research, besides discussing structural and electronic properties, the most probable interaction mechanisms between C20, B-, Si-, Al-, Ga-doped C20 and 1,4-diformylpiperazine (1,4-dfp) were studied by employing density functional theory (DFT) in both the gas phase and water as the solvent. Stabilities of the investigated complexes were discussed based on the binding energy and electronic properties such as band gap energy, chemical hardness and electrophilicity index. It is found that doped complexes are more stabilized in water compared to the gas phase. However, the interaction between C20 and 1,4-dfp weakens upon the introduction of water as the solvent.