2009-04-09 JMFrost - Fullerene Talk to Chemistry

2009-04-09 JMFrost - Fullerene Talk to Chemistry

An early version of the data on PCBM adducts (just Bis I think at this stage?). This was put together very quickly, for a talk over in Chemistry.

The results that followed from this were the key ones of my PhD.

To form the SMILES strings for PCBM with arbitrary attachment points, I borrowed a PhD friend's indoor Football (which is the same shape) and used post-it notes to locate the sidechains, while I rotated in in front of my eyes + checked that it agreed with the hand-annotated Schlegel diagrams in my lab book that I had built for each adduct.

I had evidently already started a combinatory sift, and found the CPDT fullerene, though hadn't yet managed to calculate Tris adducts.

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Jarvist Moore Frost

April 09, 2009
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