Theoretical Treatment of Solvent Effects on Electronic and Vibrational Spectra of Compounds in Condensed Media

ChemInform ◽  
2003 ◽  
Vol 34 (19) ◽  
Author(s):  
Mati Karelson
Keyword(s):  
Vibrational Spectra ◽  
Solvent Effects ◽  
Theoretical Treatment ◽  
Condensed Media ◽  
Electronic And Vibrational Spectra

scholarly journals 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.

2022 ◽  
Vol 5 (1) ◽  
pp. 1-7
Author(s):  
Asmaa J.i AL-Lame ◽  
Wafaa F. Rodhan ◽  
Nafeesa J. Kadhim ◽  
Shahed K. Taher
Keyword(s):  
Binding Energy ◽  
Electrostatic Potential ◽  
Vibrational Spectra ◽  
Spectral Study ◽  
Heat Of Formation ◽  
Theoretical Treatment ◽  
Reactive Site ◽  
Standard Heat ◽  
Pm3 Method

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 .

Sign in / Sign up

Export Citation Format

Share Document