Article ID Journal Published Year Pages File Type
5395022 Computational and Theoretical Chemistry 2011 11 Pages PDF
Abstract
► Influence of increasing nitrogen on π-electron delocalization has been investigated. ► Aza derivatives of naphthalene were chosen as case study. ► Quantitative descriptors including HOMA, NICS and electronic indices have been used. ► HOMO-LUMO gap and magnetic susceptibility were also calculated as global descriptors.
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Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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Pi-electron delocalization in aza derivatives of naphthalene and indole
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