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THE ANALYSIS OF ELECTRONEGATIVITIES OF GROUPS IN MALOATOMNYH MOLECULES AND RADICALS OF POLYVALENT SULFUR

According to the first stage have been calculated Δqатомных groups of isomers CSOH2, SO2H2, CSH4, C2S2H2, СН3-ОН, With () N e and СН3 ^ () () N (them elektronyonye characteristics are considered in chapter 3.2.) in relation to Rk.

As Rk the group with the least value q (R), i.e. with the greatest χ (R), except for connections CSH4и C2S2H2 in which for Rkбыла group SH (tab. 4.2.1 is taken, as a rule, undertook.), also are received lмежду next Rдля each molecule (tab. 4.2.1.). In all cases multivalence of sulphur (izomerizm vayolentnosti) has been considered.

Seven sets of structures, where for Rkпоследовательно prinimayolis groups =СН-have been evolved? d, =СН2,-SN3, =O,-SH and (tab. 4.2.2.). Similar rasyochyoty have yielded qualitative scales for each isomer, thus distance lk; iме­жду Rkи Riв each separate case depended on a datum choice. For everyone chosen Rk. It was made the scales with the account lk; i.

In connection HO-S-OH (tab. 4.2.1.) a part of electronic density S "pereyotekaet" to two groups OH. Hence, to calculate ∣∆ q | between-S - and one on a scale / (R), it is necessary to take half of size q (-S-) and ∣∆ q ∣ (-(-,) = l (-s-) = 1,044 a.e. In connection SH-C? C-SH also it is necessary to take only half q (-C? C-) for the correct account of its position and then l (SH-c? c-) = 0,905 a.e.

Table 4.2.1.:

Splitting of molecules into groups (R) and distance (l) between them in a.e., charges q (R) and

Individual scales of electronegativity χ (R)



In O=CH-OH and O=SH-OH inductive effects of endgroups and =O are overlaped on group =CH - in the first molecule and on =SH - in the second. At comparison of charges of groups =CH - and =SH - stronger shift of electronic density aside and =O from a =SH-fragment is noted. Than from =CH - (q (=CH-)

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A source: Rusakova Natalia Petrovna. QUANTUM-CHEMICAL STUDY OF THE ELECTRONIC STRUCTURE OF SERO-CONTAINING MOLECULES AND RADICALS. DISSERTATION for the degree of Candidate of Chemical Sciences. Tver - 2015. 2015

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