Henry S. Rzepa
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View article: Alternative reactions of the N≡N "triple bond" in a nitric oxide dimer: forming the trimer N<sub>3</sub>O<sub>3</sub>.
Alternative reactions of the N≡N "triple bond" in a nitric oxide dimer: forming the trimer N<sub>3</sub>O<sub>3</sub>. Open
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 alternativ…
View article: Alternative reactions of the N≡N "triple bond" in a nitric oxide dimer: forming the trimer N<sub>3</sub>O<sub>3</sub>.
Alternative reactions of the N≡N "triple bond" in a nitric oxide dimer: forming the trimer N<sub>3</sub>O<sub>3</sub>. Open
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 alternativ…
View article: FAIRSpec-Ready Spectroscopic Data Collections – Advice for Researchers, Authors, and Data Managers (IUPAC Technical Report)
FAIRSpec-Ready Spectroscopic Data Collections – Advice for Researchers, Authors, and Data Managers (IUPAC Technical Report) Open
In this Technical Report we introduce the application of FAIR (findable, accessible, interoperable, and reusable) data management in the form of a “FAIRSpec-ready spectroscopic data collection” – that is, a collection of instrument data, c…
View article: Hydrogenating the even more mysterious N≡N triple bond in a nitric oxide dimer.
Hydrogenating the even more mysterious N≡N triple bond in a nitric oxide dimer. Open
Previously I looked at some of the properties of the mysterious dimer of nitric oxide 1 – not the known weak dimer but a higher energy form with a "triple" N≡N bond.
View article: Hydrogenating the even more mysterious N≡N triple bond in a nitric oxide dimer.
Hydrogenating the even more mysterious N≡N triple bond in a nitric oxide dimer. Open
Previously I looked at some of the properties of the mysterious dimer of nitric oxide 1 – not the known weak dimer but a higher energy form with a "triple" N≡N bond.
View article: More on rescuing articles from a now defunct early pioneering example of an Internet journal.
More on rescuing articles from a now defunct early pioneering example of an Internet journal. Open
Two years ago, I posted on the topic "Internet Archeology: reviving a 2001 article published in the Internet Journal of Chemistry (IJC)". The IJC had been founded in 1998, in part at least to "re-invent" the scholarly journal by elev…
View article: The spin-offs from adding citations to blog posts.
The spin-offs from adding citations to blog posts. Open
I started adding citations to my blog posts around 2012 using the Kcite plugin.‡ Rogue Scholar is a service that monitors registered blog sources and adds all sorts of value to the original post, including identifying such citations and cr…
View article: FAIRSpec-Ready Spectroscopic Data Collections – Advice for Researchers, Authors, and Data Managers (IUPAC Technical Report)
FAIRSpec-Ready Spectroscopic Data Collections – Advice for Researchers, Authors, and Data Managers (IUPAC Technical Report) Open
In this Technical Report we introduce the application of FAIR (findable, accessible, interoperable, and reusable) data management in the form of a “FAIRSpec-ready spectroscopic data collection” – that is, a collection of instrument data, c…
View article: The spin-offs from adding citations to blog posts.
The spin-offs from adding citations to blog posts. Open
I started adding citations to my blog posts around 2012 using the Kcite plugin.‡ Rogue Scholar is a service that monitors registered blog sources and adds all sorts of value to the original post, including identifying such citations and cr…
View article: More on rescuing articles from a now defunct early pioneering example of an Internet journal.
More on rescuing articles from a now defunct early pioneering example of an Internet journal. Open
Two years ago, I posted on the topic "Internet Archeology: reviving a 2001 article published in the Internet Journal of Chemistry (IJC)". The IJC had been founded in 1998, in part at least to "re-invent" the scholarly journal by elev…
View article: The even more mysterious N≡N triple bond in a nitric oxide dimer.
The even more mysterious N≡N triple bond in a nitric oxide dimer. Open
Previously, I pondered about the strange N=N double bond in nitrosobenzene dimer as a follow up to commenting on the curly arrow mechanism of the dimerisation.
View article: The even more mysterious N≡N triple bond in a nitric oxide dimer.
The even more mysterious N≡N triple bond in a nitric oxide dimer. Open
Previously, I pondered about the strange N=N double bond in nitrosobenzene dimer as a follow up to commenting on the curly arrow mechanism of the dimerisation.
View article: Energy decomposition analysis of hindered alkenes: Tetra t-butylethene and others.
Energy decomposition analysis of hindered alkenes: Tetra t-butylethene and others. Open
In the previous post, I introduced the N=N double bond in nitrosobenzene dimer, arguing that even though it was a formal double bond, its bond dissociation energy made it nonetheless a very weak double bond! This was backed up by a techniq…
View article: Energy decomposition analysis of hindered alkenes: Tetra t-butylethene and others.
Energy decomposition analysis of hindered alkenes: Tetra t-butylethene and others. Open
In the previous post, I introduced the N=N double bond in nitrosobenzene dimer, arguing that even though it was a formal double bond, its bond dissociation energy made it nonetheless a very weak double bond! This was backed up by a techniq…
View article: The mysterious N=N double bond in nitrosobenzene dimer.
The mysterious N=N double bond in nitrosobenzene dimer. Open
In an earlier blog, I discussed the curly arrows associated with the known dimerisation of nitrosobenzene, and how the N=N double bond (shown in red below) forms in a single concerted process.
View article: The mysterious N=N double bond in nitrosobenzene dimer.
The mysterious N=N double bond in nitrosobenzene dimer. Open
In an earlier blog, I discussed the curly arrows associated with the known dimerisation of nitrosobenzene, and how the N=N double bond (shown in red below) forms in a single concerted process.
View article: Why an Electron-Withdrawing Group is an o, m-Director rather than m-Director in Electrophilic Aromatic Substitution: The example of CN vs NC.
Why an Electron-Withdrawing Group is an o, m-Director rather than m-Director in Electrophilic Aromatic Substitution: The example of CN vs NC. Open
In the previous post I followed up on an article published on the theme "Physical Organic Chemistry: Never Out of Style". Paul Rablen presented the case that the amount of o (ortho) product in electrophilic substitution of a phenyl ring be…
View article: Why an Electron-Withdrawing Group is an o, m-Director rather than m-Director in Electrophilic Aromatic Substitution: The example of CN vs NC.
Why an Electron-Withdrawing Group is an o, m-Director rather than m-Director in Electrophilic Aromatic Substitution: The example of CN vs NC. Open
In the previous post I followed up on an article published on the theme "Physical Organic Chemistry: Never Out of Style". Paul Rablen presented the case that the amount of o (ortho) product in electrophilic substitution of a phenyl ring be…
View article: "Typical Electron-Withdrawing Groups Are o, m-Directors Rather than m-Directors in Electrophilic Aromatic Substitution"
"Typical Electron-Withdrawing Groups Are o, m-Directors Rather than m-Directors in Electrophilic Aromatic Substitution" Open
The title of this post comes from an article published in a special virtual issue on the theme "Physical Organic Chemistry: Never Out of Style" There, Paul Rablen presents the case that the amount of o (ortho) product in electrophilic subs…
View article: "Typical Electron-Withdrawing Groups Are o, m-Directors Rather than m-Directors in Electrophilic Aromatic Substitution"
"Typical Electron-Withdrawing Groups Are o, m-Directors Rather than m-Directors in Electrophilic Aromatic Substitution" Open
The title of this post comes from an article published in a special virtual issue on the theme "Physical Organic Chemistry: Never Out of Style" There, Paul Rablen presents the case that the amount of o (ortho) product in electrophilic subs…
View article: WATOC 2025 report – extending the limits of computation (accuracy).
WATOC 2025 report – extending the limits of computation (accuracy). Open
This are just a few insights I have got from some of the talks I attended. As usual, this does not represent a report on the WATOC congress itself, but simply some aspects that caught my personal eye.
View article: WATOC 2025 report – extending the limits of computation (accuracy).
WATOC 2025 report – extending the limits of computation (accuracy). Open
This are just a few insights I have got from some of the talks I attended. As usual, this does not represent a report on the WATOC congress itself, but simply some aspects that caught my personal eye.
View article: WATOC25 and its (Dr Who like) regeneration to Young WATOC25.
WATOC25 and its (Dr Who like) regeneration to Young WATOC25. Open
The WATOC congresses occur every three years.
View article: WATOC25 and its (Dr Who like) regeneration to Young WATOC25.
WATOC25 and its (Dr Who like) regeneration to Young WATOC25. Open
The WATOC congresses occur every three years.
View article: The Mechanism of the Rappe Rearrangement─A Stereochemical Investigation Using Density Functional Theory
The Mechanism of the Rappe Rearrangement─A Stereochemical Investigation Using Density Functional Theory Open
Since it was first described in the 1950s, there has been no explanation of the extraordinarily high selectivity for the formation of the thermodynamically less stable cis-2-alkenoic acids from the treatment of α,α'-dibromoketones with aqu…
View article: Mechanism of the dimerisation of Nitrosobenzene.
Mechanism of the dimerisation of Nitrosobenzene. Open
I am in the process of revising my annual lecture to first year university students on the topic of "curly arrows". I like to start my story in 1924, when Robert Robinson published the very first example as an illustration of why nitrosobe…
View article: Mechanism of the dimerisation of Nitrosobenzene.
Mechanism of the dimerisation of Nitrosobenzene. Open
I am in the process of revising my annual lecture to first year university students on the topic of "curly arrows". I like to start my story in 1924, when Robert Robinson published the very first example as an illustration of why nitrosobe…
View article: How many of the compounds that appear in the chemical literature are mentioned just once?
How many of the compounds that appear in the chemical literature are mentioned just once? Open
Tom recently emailed me this question: Do you know how to find out how many of the compounds that appear in the chemical literature are mentioned just once? Intrigued, I first set out to find out how many substances, as Chemical Abstr…
View article: How many of the compounds that appear in the chemical literature are mentioned just once?
How many of the compounds that appear in the chemical literature are mentioned just once? Open
Tom recently emailed me this question: Do you know how to find out how many of the compounds that appear in the chemical literature are mentioned just once? Intrigued, I first set out to find out how many substances, as Chemical Abstr…