A b initio calculations of pyridi ne chloro derivatives and their ۳۵CI NQR parameters

The c hemistry of pyridine derivatives has been recently rev iewed. De spite p-Cl۲ C۶H۴ molecule has been theoretically characterized [۱], no report has been published so far about the corresponding NQ R studies o f pyridine monochloro derivatives. In the pre sent investig ation detail ed quantum chemical calculations including geometrical optimization, ۳۵Cl NQR frequency and thermodynamic parameters were per formed using density functional theory calculations.The theoretically calculated ۳۵Cl NQR frequency values we re evaluated and comp ared with the available experimental and semiexperimental (Comp lete Negle ct Of Differential Overlap, CNDO) data.

کلیدواژه ها:

۳۵Cl NQR frequency ، ab initio calculatio ns ، pyridine chloroderiv atives ، CNDO