QUANTUM-CHEMICAL CALCULATION OF OXOYLHYDRAZONE SALICYLIC ALDEHYDE

Abdurakhmonov Saifiddin  Faizullaevich; Ganiev Bakhtiyor  Shukurullaevich; Khudoyarova Etibor  Akhatovna; Tukhsanov Islom Pirimkul  ugli

QUANTUM-CHEMICAL CALCULATION OF OXOYLHYDRAZONE SALICYLIC ALDEHYDE

Authors

Abdurakhmonov Saifiddin Faizullaevich Bukhara State University, PhD, Associate Professor, Republic of Uzbekistan, Bukhara
Ganiev Bakhtiyor Shukurullaevich Bukhara State University, PhD, Associate Professor, Republic of Uzbekistan, Bukhara
Khudoyarova Etibor Akhatovna Bukhara State University, PhD, Associate Professor, Republic of Uzbekistan, Bukhara
Tukhsanov Islom Pirimkul ugli Bukhara State University, Master student. Republic of Uzbekistan, Bukhara

Keywords:

density functional theory, charge, structure, quantum-chemical calculations, HOMO, LUMO, molecular orbital

Abstract

This paper presents the results of a DFT analysis using a quantum-chemical calculation of the electron-structural and coordination properties, frontier molecular orbitals, and descriptors of the global reactivity of salicylaldehyde oxoylhydrazone. The binding energies for salicylaldehyde oxoylhydrazone HOMO (H4L=-0.277 eV), LUMO (H4L=-0.07888), electronegativity (H2L=0.15294) were determined by quantum-chemical calculation. ChemCraft 1.8 and Gaussian programs were used for quantum chemical calculation and visualization of parameters.

QUANTUM-CHEMICAL CALCULATION OF OXOYLHYDRAZONE SALICYLIC ALDEHYDE