Journal
ACS OMEGA
Volume 2, Issue 10, Pages 7163-7171Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsomega.7b01043
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Funding
- Ministry of Education and Science of the Russian Federation [311, 4.1657.2017/4.6]
- National Science Centre and Ministry of Science and Higher Education of Poland [UMO2013/11/B/ST4/00531]
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An application of a charge of the substituent active region concept to 1-Y,4-X-disubstituted derivatives of bicyclo[2.2.2] octane (BCO) [where Y = NO2, COOH, OH, and NH2 and X = NMe2, NH2, OH, OMe, Me, H, F, Cl, CF3, CN, CHO, COMe, CONH2, COOH, NO2, and NO] provides a quantitative information on the inductive component of the substituent effect (SE). It is shown that the effect is highly additive but dependent on the kind of substituents. An application of the SE stabilization energy characteristics to 1,4disubstituted derivatives of BCO and benzene allows the definition of inductive and resonance contributions to the overall SE. Good agreements with empirical approaches are found. All calculations have been carried out by means of the B3LYP/6-311++G(d,p) method.
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