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inductive influence of various sulphur-containing groups on charges of fragments of hydrocarbon chains in molecules and radicals: H-H - (CSOO) W, p-A1kSn3, a-Alk-SOi^8Н-(СН2).-8ІН n-n - (-CSO) *, n-n - (-CSR) *, W-Alk-GCH-CSOR* and P-p - (^ About і)*

Influence of sulphur-containing fragments on a charge of groups in isomers n-Alk-CSOH

Charges of functional groups q (R). Received within the limits of QTAIM. For number isomers CH3 - (CH2) n-CSOH.

Where 0 ≤ n ≤ 8. Are tabulated in. VeliYOchiny q (R) show. That with increase in length of a hydrocarbon chain naimenyoshee change of a charge of groups ∆q (R) is observed on sulphur-containing fragments
CSOH (from ∆q (-C (S11)-OH) = 0.015 a.e. To ∆q (-Sv ι (O)-CH) =0.045 a.e. (Tab. 3.2.1.1.)). For ∆q (CH3-) the variation of values from 0.130 a.e is noted. To 0.160 a.e. (Tab.

3.2.1.1.).

Table 3.2.1.1.:

Charge of groups q (R) in isomers CH3 - (CH2) n-R, where R = CSOH and 0 ≤ n ≤ 8, in a.e.



The second. Probably, it is caused by "overflowing" pR (r) from next СН2 to fragmenyotu CSOH. In other cases (when the trailer site of a molecule is presented by group C? Siv-OH, CH=Siv=Oи C? SviH=O) (tab. 3.2.1.1.) on the first SN from CSOH the greatest value q (R) is observed.

Proceeding from data (tab. 3.2.1.1.), the most electronegative grupyopami (pulling together on themselves electronic density from the proximate CH2) are fragments with the general formula (CSOH). So to inductive influence or///-effect CSOH in homologous series CH3 - (CH2) n-C (O) S11H, CH3 - (CH2) n-C (S11) OH and CH3 - (CH2) n-C? Sιv-OH two are subject, and in CH3 - (CH2) n-CH=Siv=O and CH3 - (CH2) n - C? SviH=O CH3 - (CH2) n-Svi (O) CH four CH2. From CH3/-effect propagates on one next CH2.

Isomeric fragments CSOH possess the least size of a charge in all studied homologous series (tab. 3.2.1.1.), and CH2наибольшей, therefore the parity of electronegativities of groups χ (R) will look as follows:

χ (CH2)

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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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