Synthesis, Spectral Study and Theoretical Treatment of 2-(2-(4-bromocyclohexa-1, 3-dienyl)-4-oxo-2H- benz [1, 3] oxazin-3(4H)-ylamino)-2-oxoethyl carbamimidothioate and Derivatives.-Reference-Cited by-同舟云学术

Synthesis, Spectral Study and Theoretical Treatment of 2-(2-(4-bromocyclohexa-1, 3-dienyl)-4-oxo-2H- benz [1, 3] oxazin-3(4H)-ylamino)-2-oxoethyl carbamimidothioate and Derivatives.

Published:2022-01-06 Issue:1 Volume:5 Page:1-7
ISSN:2617-2070
Container-title:Journal of Advanced Sciences and Engineering Technologies
language:
Short-container-title:jaset

Author:

AL-Lame Asmaa J.i,Rodhan Wafaa F.,Kadhim Nafeesa J.,Taher Shahed K.

Abstract

The standard heat of formation (ΔHof) and binding energy (ΔEb) for the free compound and their derivatives are calculated by using the PM3 method at 273K of Hyperchem.-8.07 program. The compound is more stable than their derivatives. furthermore to investigate the reactive site of the molecules the electrostatic potential of free derivatives is measured and pm3 is used to evaluate the vibrational spectra of the free derivatives, the frequencies are obtained approximately agreed with those values experimentally found; in addition, the calculation helps to assign clearly the most diagnostic bands .

Publisher

International Scholars and Researchers Association

Subject

General Medicine

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