Theoretical study of solvent effe cts on the conformational preference in E-Aminoacrolein and E-Thioaminoacrolein using PCM , IPCM and SCI-PCM methods.

Hydrogen bonding is one of the most important concepts w hich play a key role in the chemistry of living systems. The intram olecular hydrogen bond, as an specific case, ex ist in numerous organic compound s and biomolecules, such as hormo nes, coenzy mes and proteins. ۳-aminoacrylalde hyde (AMAC) is the si mplest molecule, which involved in O-H…N a nd N-H…O intramolec ular hydroge n bonds an d strongly c oupled with E-electron d elocalization [۱]. Thioaminoacrolein (TAMAC) is the sim plest thio derivative of AMAC which involved in asym metric NH·· ·S and SH ···N intram olecular h ydrogen bo nds which coupled with ʌ- electr on delocalization [۲]. Owing to the diffe rence in polarity of the conformers, confo rmational preferences are very sensitive to solvent effects.

کلیدواژه ها:

solve nt effect ، PCM ، IPCM a nd SCI-PCM