What a clear Chemistry !!

Anant Marahatta
Chemistry Department
Tohoku University, Japan

It is a fact that if one could direct the computer according to his/her intention, one would get fantastic information about any disciplines of science. Computational chemistry which uses chemical software to compute chemistry behind matter has become fundamental tool in the cutting edge research. Now a day, without the computational approach, the experimental research findings are being difficult to accept by the scientific society. One of the very clear chemistry of single molecule rotation on crystalline surfaces is clarified here.
Fig (a) and (b) explain the alignment of dimethylsulphide (CH3)2 S molecule over Au(111) and over Au(100) surfaces respectively. Over Au (111) surface, one methyl group lies on the three-fold hollow site while another methyl group sits on the top site. In contrary, over Au (100) surface, both methyl groups occupy the hollow site present between atoms. During the rotation, if one CH3 group is passing the atop site while another one is above the hollow site (like in Au(111)), the rotation becomes facile. The opposite is true at Au (100) surface.
What a clear illustration, isn’t it? It’s a challenging finding of computational chemistry over experimental one.

If you are interested to read above chemistry in detail, you are advised to go through
J. Phys. Chem. C 2011, 115, 125–131

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