DFT CALCULATIONS OF CYANURIC ACID SEMICARBAZONE

Ganiev Bakhtiyor  Shukurullaevich; Aslonova Ferangiz  Sadilloevna

DFT CALCULATIONS OF CYANURIC ACID SEMICARBAZONE

Authors

Ganiev Bakhtiyor Shukurullaevich Bukhara State University, Lecturer, Republic of Uzbekistan, Bukhara
Aslonova Ferangiz Sadilloevna Bukhara State University, Master student. Republic of Uzbekistan, Bukhara

Keywords:

density functional theory, charge, quantum-chemical calculations, Mulliken, basis set, endocycle, exocycle, intermolecular interaction (IIM), donor-acceptor interaction (DAI)

Abstract

This paper presents the results of DFT analysis using a quantum-chemical calculation of the electron-structural and coordination properties of cyanuric acid semicarbazone. The distribution of atomic charges according to Mulliken for the molecule of cyanuric acid semicarbazone was determined using quantum chemical calculations. The Gaussian and MaSK (Molecular Modeling and Simulation Kit) programs were used for quantum chemical calculation and visualization of the parameters.

DFT CALCULATIONS OF CYANURIC ACID SEMICARBAZONE