In the previous post, I was commenting that the transition state for borohydride reduction of a ketone contained some close contacts between the hydrogen of the borohydride and the hydrogen of water.
The strength of a chemical bond can be defined as the change in enthalpy when a bond is homolytically broken into two radicals. Bond dissociation energy is thus the measure of the strength of a bond and, while it is temperature dependent, it can be calculated by DFT or ab initio methods.
Last week I had the privilege of attending the 2025 Progress Conference, which brought together a diverse cadre of people working on progress, metascience, artificial intelligence, and related fields. I was surprised by how optimistic the median attendee was about AI for science.
Part one of this topic was posted more than ten years ago. I clearly forgot about it, so belatedly, here is part 2 – dealing with the stereochemistry of the reduction of tert-butyl-cyclohexanone by borohydride in water.
Today, exactly 20 years ago I started this blog. Two years ago I decided to upgrade my blog to one with version control. A decision I am still very excited about. It allowed me to start innovating my blog again. As part of this, and following the step Lars took ealier, I registered my blog with Rogue Scholar and I started migrating blog posts from blogger.com to my new location. I completed the years 2005, 2006, 2007, and 2008 now.
2025 was declared by UNESCO as the International Year of Quantum Sciences, bringing a lot of celebrations, however much of the discourse is dominated by physicists and quantum technologists, some of which proclaim the dawn of the new “quantum revolution”. Yet, amid the excitement, I can’t help but notice that quantum chemistry remains underrepresented, despite […]
Unrecognized potential number 6 in GetPot A rather silly error in Gaussian, but one that seems to be common and to which I haven’t found any posted solutions, so here goes mine.
Twenty five years ago the Chemistry Development Kit (CDK) was founded. The Chemistry and Internet (ChemInt2000) had just ended (it ran from 23 to 26 September) and my friend and I had taken the Amtrak night train from Washington to South Bend. At that time there were two leading Java applets for chemistry, JChemPaint and Jmol.
I don’t write about my non-working life much on the Internet; my online presence has been pretty closely tied to Rowan and I try to adhere to some level of what Mary Harrington calls “digital modesty” regarding my family. Still, some basic demographics are helpful for context. I have two kids (aged 2 and 4) and one more due in December.
In the previous post I mooted the possibility that a high energy form of the dimer of nitric oxide 1 might nonetheless be able to be detected using suitable traps (such as hydrogenation or cycloaddition). However, an interesting alternative is that this species could be trapped by nitric oxide itself.
In this tutorial, we shall prepare a figure using DensToolKitViewer 2.1.0 (or later) to select the viewing angle of the molecule, for whenever the default view isn’t the optimal viewpoint or to get various for comparison.