Molecular mechanisms underpin macroscopic phenomenon that we observe, but inability to visualize microscopic events for determining the mechanisms involved precluded scientists from pinpointing the exact mechanistic details of a phenomenon. 386 more words
Tags » Computational Chemistry
The compound shown below in figure 1 is listed by Aldrich as 4,5,6,7-tetrahydroindole, but is it really?
To a hardcore organic chemist it is clear that this is not an indole but a pyrrole because the lack of aromaticity in the fused ring gives this molecule the same reactivity as 2,3-diethyl pyrrole. 308 more words
Question: How many bonds are there in diatomic carbon (C2)?
Answer: Who cares? It’s a waste of time!
Well, in the last ten years, there are debates about the “nature” of C2 chemical bond, leading to a bunch of papers in high-impact journals.394 more words
A new challenge for DFT: pancake bond.
In a nut-shell:
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The pancake bond is an intermolecular interaction between pi-radicals. Pancake bonding can be considered as a combination of van der Waals interaction and interaction between singly occupied molecular orbitals (SOMOs).