Study of Structure, Properties, Aromatic Stabilization Energy(ASE) of ((R)-5-(azetidin-2-ylmethoxy)-2-chloropyridine) by Using calculation DFT Method with NICS Analysis

摘要

The aromatic stabilization energy of (R)-5-(azetidin-2-ylmethoxy)-2-chloropyridine was investigated in this study. The ASE of (R)-5-(azetidin-2-ylmethoxy)-2-chloropyridine in the gas phase, was calculated with ab initio method base on B3LYP/6-311+G~(**) levels of theory. The results of calculations show that ASE of compound is 375.72 Kcal/mol. The aromatic character of compound is demonstrated by their NICS values. The table 2 summarize NICS (0), (0.5), (1.0) data at the uniform GIAO-B3LYP/6-311+G~(**) levels of theory.