Investigation of the Relationship of the Electronic Structure of a Benzylideneaniline Molecule with its Spectral Characteristics
O. N. Shevchenkoa, Z. Z. Malininaa, Yu. Yu. Malininb
a Donbas National Academy of Civil Engineering and Architecture
b Donetsk Regional Clinical Territorial Medical Association
Abstract: In this work an attempt had been made to link the electron structure of the benzylideneaniline molecule to its spectral characteristics and to make possible using the findings to interpret the effect of the changes in the electron structure of the molecule (e.g. the introduction of substitutes) on the position of absorption bands in the UV spectrum. This part of the work provides an opportunity for purposeful substitutes’ introducing into the benzylideneaniline molecule in order to expand the color range of azomethine dyes for concrete. On the other hand, the change in the electron structure has an effect on the complexing properties of azomethine, contributing to the introduction or removal of the n-electrons of the nitrogen atom of the azomethine group from the coupling chain. To solve these problems, the lowest singlet-singlet transitions in the benzylideneaniline molecule and its protonated form were calculated.
Keywords: substitute, singlet-singlet transition, singlet-triplet transition, change in the distribution of electron density, electronic charges, excited state, localization numbers.
Pages: 86-92.
Link for citation: Shevchenko, O. N.; Malinina, Z. Z.; Malinin, Yu. Yu. Investigation of the Relationship of the Electronic Structure of a Benzylideneaniline Molecule with its Spectral Characteristics. – Text : electronic. – In: Proceeding of the Donbas National Academy of Civil Engineering and Architecture. – 2020. – Issue 2020-1(141) Modern building materials. – Р. 86-92. – URL: https://donnasa.ru/publish_house/journals/vestnik/2020/2020-1(141)/st_12_schevchenko_malinina_malinin.pdf (date of access: 15.10.2024). (in Russian)
Issue 2020-1 (141)Journal: Proceeding of the Donbas National Academy of Civil Engineering and Architecture
Publish house: Donbas National Academy of Civil Engineering and Architecture