Subject: Re: CCL:Strongest bond in chemistry?

From: Jochen Kuepper <[email-masked]>
Date: Thu, 13 Jan 2000 13:36:30 +0100

On Mit, 12 Jan 2000 Rzepa, Henry wrote:

>My candidate is  H-NN(+), where the NN triple bond is strengthened by
>protonation.

So what's the bond energy ?

-- Jochen
        Heinrich-Heine-Universität, Institut für Physikalische Chemie I
        Universitätsstr. 1, Geb. 26.43.02.29, 40225 Düsseldorf, Germany
phone 02118113681 fax 02118115195  --  www-public.rz.uni-duesseldorf.de/~jochen
[email-masked] -- [email-masked] -- [email-masked]

---

From: "Dr. Jörg Grunenberg" <[email-masked]>
Date: Thu, 13 Jan 2000 16:25:53 +0000

> So what's the bond energy ?

The B3LYP/6-311++G** energy second derivative  (force constant) of the NN bond in
NN-H(+) is

25.4 Nm/Angstrom

(compared to 24.6 for N2).

So H-NN(+)  seems to be a very good candidate....

Jörg

--
Jörg Grunenberg, Org. Chemie, Hagenring 30, 38106 Braunschweig
email: [email-masked] phone: +49 531 391 5252
URL: http://www.tu-bs.de/institute/org-chem/grunenberg/grunenberg.html