Investigation of aromatic compounds to achieve the use of borazine part for the design of molecular dyes
الموضوعات : International Journal of Heterocyclic ChemistryMansour Nasiri 1 , Iman Khosravi 2 , Melika Eftekhar 3
1 - Department of Chemistry, Qeshm Branch, Islamic Azad University, Qeshm, Iran
2 - Department of Chemistry, Qeshm Branch, Islamic Azad University, Qeshm, Iran
3 - Department of Chemistry, Qeshm Branch, Islamic Azad University, Qeshm, Iran
الکلمات المفتاحية: polarizability, Aromatic, borazine, molecular dyes,
ملخص المقالة :
Aromatics form a wide group of compounds that include benzene and compounds that are similar to benzene in terms of chemical behavior. Unlike alkenes and alkynes, benzene and other aromatic compounds do not show a tendency to carry out addition reactions, in this research, aromatic compounds were investigated to achieve the use of the borazine part for the design of molecular dyes. After collecting the data, Hyper Chem 8.0.3 Gaussian Viewer, Chem Draw software were used to analyze the data. The results obtained from hyperpolarizability calculations showed that the magnitude of the first hyperpolarizability tensor of all molecules is relatively average, and NO2 and NH2 have the highest amounts of N and B isomers, respectively. Also, the calculations showed that the first hyperpolarizability value of the isomer is higher than the isomer B with the substitutions removed. On the other hand, these amounts of the N isomer are lower than the β isomer with donor substitutions.
