期刊
JOURNAL OF CHEMICAL SCIENCES
卷 119, 期 5, 页码 489-499出版社
INDIAN ACAD SCIENCES
DOI: 10.1007/s12039-007-0062-0
关键词
2,2 '-bipyridine; reactivity descriptors; DFT
In this paper, we study the reactivity of diimines like 2,2'-bipyridine and its analogues using reactivity descriptors. We discuss evaluation of local descriptors using relaxed as well as frozen approximation and characterize the sigma/pi acceptance/donor characteristics of the above ligands. The intermolecular reactivity sequence for the same systems is examined by the global and local philicity index. In addition, electron density analysis has been carried out to highlight the possible strengths of interaction of the bipyridine and its analogues with metal ions.
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