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- W2362786504 abstract "Geometry optimizations and frequency calculations are carried out for 21 compounds by means of density functional theory(DFT).The Nucleus-Independent Chemical Shifts were calculated at B3LYP/6-311++G(d,p) level of theory.The substituent effects on the aromaticity and relation between them are also studied.Results show acceptor substitutions can augment aromaticity,however,the donor substitutions will lower aromaticity.Relation between aromaticity and substituent shows that a marked tendency for a decrease of the ring aromaticity,accompanied by an increase in the respective system stability." @default.
- W2362786504 created "2016-06-24" @default.
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- W2362786504 date "2012-01-01" @default.
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- W2362786504 title "On Relations between Substituent Effect and Aromaticity" @default.
- W2362786504 hasPublicationYear "2012" @default.
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