...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of Biomolecular Structure and Dynamics >The computational quantum mechanical study of sulfamide drug adsorption onto X(12)Y(12)fullerene-like nanocages: detailed DFT and QTAIM investigations
【24h】

The computational quantum mechanical study of sulfamide drug adsorption onto X(12)Y(12)fullerene-like nanocages: detailed DFT and QTAIM investigations

机译：The computational quantum mechanical study of sulfamide drug adsorption onto X(12)Y(12)fullerene-like nanocages: detailed DFT and QTAIM investigations

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相关主题

摘要

In the current work, the adsorption of sulfamide drug onto the exterior surface of four fullerene-like nanocages, including Al12N12, Al12P12, B12N12, and B(12)P(12,)was studied by employing density functional theory (DFT) and the quantum theory of atom in the molecule (QTAIM) calculations. Our calculations revealed that the sulfamide drug connects to the Al, B, P, and N atoms of Al12N12, Al12P12, B12N12, and B(12)P(12)nanocages through the oxygen and hydrogen atoms with releasing energies of -47.27, -34.59, -28.13 and -9.45 kcal/mol, respectively. Upon the sulfamide drug adsorption onto the stated nanocages, the energy levels of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were significantly changed, resulting in a decrease in the values of bandgap (E-g) that caused enhance in their electrical conductivity. This trend illustrated that all the stated nanocages may be potential electronic sensors as well as suitable candidates for the delivery of sulfamide drug in the biological system. Finally, The QTAIM analysis was investigated for both types of structural aspects and electronic properties (such as rho, "del" (boolean AND) "2"rho, G(r), V(r) and H(r)) associated with adsorption of sulfamide molecule on the stated nanocages. Communicated by Ramaswamy H. Sarma

著录项

获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号