Structures and hardness of ethyl halides and ethyl tosylate

Ab initio calculations (RHF) of EtX molecules (X=F, Cl, Br, I, or OTs) were carried out with the use of different basis sets. Total charges on the atoms in the compounds under study were determined by Mulliken's, NPA, and Bader's methods, and a comparison of these values was performed. For all EtX compounds, a topological analysis of the electron density was carried out within the framework of Bader's theory, and the global and relative local hardnesses of the above-mentioned ethylating agents were estimated. Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 4, pp. 608–612, April, 1998.