Posts Tagged ‘electronic energy’

How does one describe the wavefunction for the π-complex formed from PhNHOPh?

Friday, January 25th, 2013

Although have dealt with the π-complex formed by protonation of PhNHOPh in several posts, there was one aspect that I had not really answered; what is the most appropriate description of its electronic nature? Here I do not so much provide an answer, as try to show how difficult getting an accurate answer might be.


The weirdest bond of all? Laplacian isosurfaces for [1.1.1]Propellane.

Wednesday, July 21st, 2010

In this post, I will take a look at what must be the most extraordinary small molecule ever made (especially given that it is merely a hydrocarbon). Its peculiarity is the region indicated by the dashed line below. Is it a bond? If so, what kind, given that it would exist sandwiched between two inverted carbon atoms?