期刊
MOLECULES
卷 21, 期 6, 页码 -出版社
MDPI
DOI: 10.3390/molecules21060748
关键词
conceptual DFT; reactivity indices; molecular electron density theory; electrophilicity; nucleophilicity; Parr functions
Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a powerful tool for the semiquantitative study of organic reactivity. A large number of reactivity indices have been proposed in the literature. Herein, global quantities like the electronic chemical potential mu, the electrophilicity omega and the nucleophilicity N indices, and local condensed indices like the electrophilic P-k(+) and nucleophilic P-k(-) Parr functions, as the most relevant indices for the study of organic reactivity, are discussed.
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