Abstract:
This work is a part of study of the crystal structure by experimental (X-rays diffraction method) and calculated molecular conformation (DFT density functional theory) of an organic and aromatic compound diiodochloromesithylene (DICM).
The crystalline structure of this product has been determinate at 293K as a triclinic P-1 with two molecules per unit cell.
Thermal effect is very significant for methyl group compared to the other atoms of the molecule.
Of the two conformations Cs predicted by the calculations of quantum mechanics, the shape which gives results very close to those obtained from the experiment is the conformation obtained from B3LYP functional and the base LanI2DZ
