A Dft Investigation of the Interaction of B- And Al-Doped C-60 Fullerenes with Cyclopropylpipezarine
Küçük Resim Yok
Tarih
2018
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Pleiades Publishing Inc
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Interactions and natural bond orbital analysis of cyclopropylpiperazine(cppp) and B- or Al-doped C-60 fullerenes are investigated by quantum mechanical calculations. The structural and electronic properties, such as NH stretching vibrations, nuclear magnetic shielding tensors of Al-27 and B-11 nuclei or the energy gap are also investigated. All calculations are carried out in the gas phase and water media. Results of the bond order and the binding energy suggest that chemisorption occurs between the cppp nitrogen atom and boron or aluminum atoms of fullerenes. The Alcomplex in water is foundto have the highest binding energy. Further, AlC59...cppp complexes have a slightly higher kinetic stability and a low chemical reactivity. However, BC59...cppp works as a function-type sensor for cppp.
Açıklama
Anahtar Kelimeler
doped fullerenes, cyclopropylpiperazine, DFT, NBO
Kaynak
Journal of Structural Chemistry
WoS Q Değeri
Q4
Scopus Q Değeri
Cilt
59
Sayı
6
