Bookcover of Quantitative Study on Local Aromaticity
Booktitle:

Quantitative Study on Local Aromaticity

In Heterocyclic Analogs of Naphthalene and Indole

LAP LAMBERT Academic Publishing (2012-11-23 )

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ISBN-13:

978-3-659-30044-8

ISBN-10:
3659300446
EAN:
9783659300448
Book language:
English
Blurb/Shorttext:
Substituent Effect on Local Aromaticity has been studied in series of mono-and di-substituted biheterocycles (quinoline, isoquinoline, quinoxaline, quinazoline, 1H-Indole, 1H-Indazole, 1H- Benzo[d]imidazole). Electronically based indices (PDI, ATI and FLU) have been employed to investigate the substituent effect on the π-electron delocalization in both heterocycle and benzenoid rings. Three typical substituents (Cl, OCH3 and CN) with different inductive and resonance effect have been selected. Generally, substituent causes a reduction in aromaticity irrespective of whether it is electron attracting or electron donating. Moreover, it is found that the substituent situation with respect to the heteroatom has a significant influence on the aromaticity, and irrespective of whether the two substituents form a meta or para isomer, they preferably choose the position which leads to the maximum aromaticity character. Also, influence of increasing the number of N as heteroatom and their sequences on π-electron delocalization of aza derivatives of naphthalene and indole have been investigated by use of different quantitative descriptors including HOMA,NICS and electronic indices.
Publishing house:
LAP LAMBERT Academic Publishing
Website:
https://www.lap-publishing.com/
By (author) :
Mozhgan Shahamirian
Number of pages:
100
Published on:
2012-11-23
Stock:
Available
Category:
Organic chemistry
Price:
49.00 €
Keywords:
Aromaticity, Indole, ATi, Flu, Naphthalene, Homa, substituent effect, Natural charge, Position isomer, NICS

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