Geometric, electronic and intrinsic chemical reactivity properties of mono- and bi-substituted quinoline derivatives for the ground state in gas phase

3rd International Meeting for Researchers in Materials and Plasma Technology; 1st Symposium on Nanoscience and Nanotechnology

物理学;材料科学

Neira Bueno, O.L.^1 ; Hincapié, L.H.^1 ; García Madrid, C.^1

Universidad Popular Del Cesar, Valledupar, Colombia^1

关键词: Functional theory;    Gasphase;    Phenyl group;    Quinoline derivative;    Reactivity properties;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/687/1/012108/pdf
DOI  :  10.1088/1742-6596/687/1/012108

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

The study of geometric, electronic properties and intrinsic chemical reactivity is presented for the case of Quinoline and three-derived molecules (4-Amino-Quinoline, 3- Phenyl-Quinoline, 4-Amino-3-phenylquinoline). The study was carried for the ground state in gas phase in the context of the functional theory density using B3LYP/6 31+G (d) model. The purpose of the study is aimed for identifying a compound derived from quinoline, on based to mono- or bi-substitution, using the amino fragment and the phenyl group.