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.


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