EventsThe 21st International Electronic Conference on Synthetic Organic Chemistry
Event submissions
Published
with-doi10.3390/ecsoc-21-04791
This submission belongs to the session E. Computational Chemistry of the event The 21st International Electronic Conference on Synthetic Organic Chemistry
Published date
03 Nov, 2017
Citation
Selçuk Gümüş, Ayşegül Gümüş, Substituent Effect on the Aromaticity of Phosphazene, in Proceedings of The 21st International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2017, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-21-04791
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Substituent Effect on the Aromaticity of Phosphazene

Selçuk Gümüş 1
Ayşegül Gümüş 2
1. Yuzuncu Yil University, Department of Chemistry, Campus, Van, Turkey, Syrian Arab Republic
2. Yuzuncu Yil University, Department of Chemistry, Campus, Van, Turkey
Abstract

The effect of substituent on the aromaticity of phosphazene has been investigated theoretically by the application of density functional theory at the level of B3LYP/6-31+G(d,p) method. Phosphazene is isoelectronic with benzene, pyridine or other 6π systems. However, appearance of three phosphorus together with three electronegative nitrogens leads to a non-aromatic ring. Therefore, substituents may have potential to enhance the aromaticity of the parent structure. Both electron donating and electron withdrawing substituents have been replaced with the hydrogens on phosphorus. Nucleus-independent chemical shift (NICS) data have been considered to determine the aromaticity of the systems.

Keywords
Phosphazene
Aromaticity
NICS,Substituent Effect
Manuscript
Selcuk_Gumus_Manuscript.pdf
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