Investigation of the aromaticity of mono, di, tri and tetraazaphenanthrene derivatives
-
Erhan Öztürk
,
Ayşegül Gümüş
und
Selçuk Gümüş
Abstract
In this chapter mono, di, tri and tetraaza substituted phenanthrene derivatives have been investigated computationally with B3LYP/6-31 + G(d,p) level of theory. Substitution of carbon atom of the main structure with nitrogen obviously disturbs the aromaticity, indeed it decreases it. Thus, the idea of regaining of the aromaticity back by using electron withdrawing groups came across. As a result of the computational calculations, energetically most unfavored structures have been found to be those where aza substitutiona are vicinal. Secondly, the aromaticities of the present species depend on the position of the centric substituent. In addition, the effect position of the side substituent has been considered. The system becomes more aromatic (possess greater negative NICS values or smaller HOMA value) when the electron withdrawing atoms or groups are adjacent to the centrically substituted heteroatoms.
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Artikel in diesem Heft
- Controllable design, synthesis and characterization of nanostructured rare earth metal oxides
- From waste/residual marine biomass to active biopolymer-based packaging film materials for food industry applications – a review
- Investigation of the aromaticity of mono, di, tri and tetraazaphenanthrene derivatives
- Synthesis and characterization of size controlled alloy nanoparticles
- Polymethine dyes
Artikel in diesem Heft
- Controllable design, synthesis and characterization of nanostructured rare earth metal oxides
- From waste/residual marine biomass to active biopolymer-based packaging film materials for food industry applications – a review
- Investigation of the aromaticity of mono, di, tri and tetraazaphenanthrene derivatives
- Synthesis and characterization of size controlled alloy nanoparticles
- Polymethine dyes
