Investigating the Effect of Changes of Halogenated Compounds on the Aromaticity Flow (NICS) of Rings 5-fluorophenyl-1, 3, 7, 9-tetra methylpyrido [2,3] [d-5,6 dipyrimidine -2, 4, 6 and 8 tetron
Journal Title: International Journal of new Chemistry - Year 2017, Vol 4, Issue 1
Abstract
In the combination of 5-fluorophenyl-1, 3, 7, 9-tetra methyl pyrido [2, 3, d, d, 5, 6 di pyrimidine -2, 4, 6, and 8 tetron, there are 4 rings, respectively, ring that is attached to the halogen ring A and, respectively, a ring The lower and the right to the left of the ring A are called C, B, and D. Calculations and studies show that the amount of aromatics in halogen-ring A in all cases has the highest amount. In the B and D loop, the predicted aromaticity level is low and close to zero, and there is a reduction in aromatics in the C loop than the A ring. In another stage of the study, with the replacement of the halogen ring A from F to I, the following trend was observed. In ring A, when halogens were changed, the increase in aromaticity in halogenated compounds was as follows: F> Cl> Br> I.
Authors and Affiliations
Faride Ahmadi
Keywords
Related Articles
- EP ID EP46178
- DOI -
- Views 225
- Downloads 0
Hydroquinone detection by BN nanotube: DFT studies
Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward hydroquinone (C6H4(OH)2) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G(d) level, and it was found that the...
Reaction between Thiouracil derivatives and Chloroasetic acid in gas and soluble phases:A theoretical study
Thiouracilis a historically relevant anti-thyroid preparation. Because of its structure you can find it in various chemical reactions differently. In this study, the reaction of Thiouracil with Chloroacetic acid and the...
Computational Investigation of Carbonyl Positioning Mechanism in Mn (CO) 5CH2F Complex by Functional Density Theory
In this study, quantum computation was performed by density functional theory (DFT) on carbon monoxide placement in the Mn (CO) 5CH2F complex. First, all geometric optimization structures and then CO depositional mechani...
Investigation of Fullerene effect on reactivity of 2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid with NMR parameters
In this research at the first 2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid drug and its fullerene derivative were optimized. NMR calculations for the complexes were carried out at the B3LYP/6-31G*quantum chem...
Theoretical Study of effect ligands on Molecular & Orbital Properties of Cu complexes of industrial dyes formazan
In this research at the first complexes were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. Different parameters such as energy levels, the amount of Ch...