Theoretical investigation on the cylinder-shaped N-66 cage
Publication in refereed journal



摘要Recent theoretical studies suggested that the stabilizing factors for large nitrogen cages tend to favor more five-membered rings, more three-membered rings and cylinder-shaped structure with large numbers of layers. Our present studies on the relative stability of all-nitrogen cages suggest that the stabilizing factors originate from the dispersion interactions. The cylinder-shaped of N-66 (with D-3h symmetry) has been studied in detail. The structure and energies are examined at the B3LYP/cc-pVDZ level. In addition, single-point energy calculations at the MP2/cc-pVDZ and the B3LYP/cc-pVTZ levels are carried out in order to determine whether or not dispersion interactions exist in N-66. To fully understand the bonding in this cage molecule, NBO and AIM analyses are performed. The results show that the dispersion interactions contribute to the stability of the cylinder-shaped N-66. Meanwhile, electrostatic potential analysis shows that N-66 has negative electrostatic potential on the outside and positive electrostatic potential inside the tube. As the eleventh member of the series (N-6)(n) (n = 1-30, with D-3h or D-3d symmetry alternatively), cylinder-shaped N-66 may also be a novel beeline nanotube which is environmentally friendly. This work is expected to impact a wide range of applications. (C) 2012 Elsevier B.V. All rights reserved.
著者Zhou HW, Beuve M, Yang F, Wong NB, Li WK
期刊名稱Computational and Theoretical Chemistry
頁次68 - 74
關鍵詞Cylinder-shaped cage; Dispersion interaction; N-66 cage; Nanotube; Stabilizing factor
Web of Science 學科類別Chemistry; Chemistry, Physical; CHEMISTRY, PHYSICAL

上次更新時間 2020-27-10 於 00:18