title: Investigating purine-functionalised carbon nanotubes and their properties: a computational approach.
abstract: Density functional theory calculations were performed to investigate the properties of purine-functionalised carbon nanotube (CNT), including adenine and guanine functionalised models (CNT-A and CNT-G). The results indicated that the CNT-G model could be better dispersed in the hydrated systems, whereas the CNT-A model could be expected as a more favourably stable structure. The results also indicated that the quadrupole coupling constant (C(Q)) for the nitrogen atoms of the CNT-G model detects more significant changes than the CNT-A model with respect to the individual guanine and adenine structures.
authors.affiliation: Tarbiat Modares University, Department of Chemistry, Tehran, IranTarbiat Modares University, Department of Biochemistry, Tehran, Iran.
authors.forename: M
authors.initials: M
authors.lastname: Mirzaei
authors.forename: H R
authors.initials: HR
authors.lastname: Kalhor
authors.forename: N L
authors.initials: NL
authors.lastname: Hadipour
mesh_terms: D000225:Adenine / Q000031:analogs & derivatives* / Q000737:chemistry; D055598:Chemical Phenomena; D003198:Computer Simulation; D006147:Guanine / Q000031:analogs & derivatives* / Q000737:chemistry; D008958:Models, Molecular; D037742:Nanotubes, Carbon / Q000737:chemistry* / Q000648:ultrastructure
chemical_list: D037742:Nanotubes, Carbon; D006147:Guanine; D000225:Adenine