Open AccessGEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE
Author(s) -
لقاء حسين كاظم,
AUTHOR_ID
Publication year - 2021
Publication title -
al-mağallaẗ al-ʿirāqiyyaẗ li-buḥūṯ al-sūq wa-ḥimāyaẗ al-mustahlik/al-mağallaẗ al-ʿirāqiyyaẗ li-buḥūṯ al-sūq wa-ḥimāyaẗ al-mustahlik
Language(s) - English
Resource type - Journals
eISSN - 2523-6180
pISSN - 2071-3894
DOI - 10.28936/jmracpc13.2.2021.(8
Subject(s) - chemistry , atomic orbital , gaussian , homo/lumo , alliin , molecular orbital , molecular physics , computational chemistry , molecule , physics , quantum mechanics , organic chemistry , allicin , electron
This researchpaper includes the incorporation of Alliin at various energy levels and angles With Metformin using Gaussian 09 and Gaussian view 06. Two computers were used in this work. Samples were generated to draw, integrate, simulate and measure the value of the potential energy surface by means of which the lowest energy value was (-1227.408au). The best correlation compound was achieved between Alliin and Metformin through the low energy values where the best place for metformin to bind was through (CH2-). This is considered to be very useful for the industrial application of drugs. This level of calculation was used for physical and quantum properties such as total energy, HOMO and LUMO orbitals energies, and power gap. Besides, the calculation of FT-IR spectra in the range 400-4000 cm-1 was calculated in addition to the essential vibrational frequencies and the intensity of the vibrational bands. Moreover, the chemical displacement of the 1H and 13C NMR of the compound in the ground state was studied.