پديدآورندگان :
Zaboli Maryam Department of chemistry, Faculty of science, University of Birjand, Birjand, Iran , Raissi Heidar Department of chemistry, Faculty of science, University of Birjand, Birjand, Iran , Farzad Farzaneh Department of chemistry, Faculty of science, University of Birjand, Birjand, Iran,
كليدواژه :
Pyrazine , π , π interaction , density functional theory , AIM , NBO
چكيده فارسي :
In this article the – interaction of pyrazine with itself and its derivatives have been investigated by B3LYP method using 6-311++g** basis set. Among four different format of π-π stacking (stacked, T-shape, parallel displaced, reversed polarity) the T-shape format have been selected for consideration. The natural bond orbital analysis is used to elucidate the interaction characteristics of the investigated complexes. The AIM theory has been also used to examine the properties of the bond critical points: their electron densities and Laplacians. Our obtained results showed that by substitution of pyridine the strength of interaction has been increased.
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