NMR shielding tensors and thermodynamic investigation of B10N11 nanocone structures

International Journal of Physical Sciences

F. Mollaamin¹ 

关键词: Nanocone;    NMR shielding tensors;    density functional theory (DFT).;   

DOI  :  10.5897/IJPS11.258

学科分类：物理（综合）

来源: Academic Journals

【 摘 要 】

Density functional theory (DFT) and HF are carried out at B3LYP/3-21G/6-31G/6-31G*/6-311G* level of theory to investigate the stability and ground state of B10N11nanocone. In present work, NMR shielding parameters were calculated based on each atom to study the active sites in this system. In thermochemistry part of study, it was found that the best molecular orbital description for this molecule is 6-311G* level of theory.

【 授权许可】

CC BY