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A theoretical study of the HCN ⇋ HNC isomerization and of the Cyano- and isocyanoborohydride ions

✍ Scribed by R. Dorschner; G. Kaufmann

Book ID
104139494
Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
475 KB
Volume
23
Category
Article
ISSN
0020-1693

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✦ Synopsis

The ab initio LCAO-MO-SCF calculation has been used to investigate the HCN=HNC isomerization. It is shown that either intramolecular or intermolecular mechanisms are possible, although a different probability of realization can be expressed. The geometrical and electronic structures of both the cyano-and isocyano-borohydride ions BH3CN and BHflC are calculated and the charge transfers and bond formation discussed, in particular versus the direct BH3 + CN + BH3CN synthesis. The non-equivalent reducing behaviour of the borohydride ion BH;; and of the cyanoborohydride ion BHJN

is rationalized in terms of the electronic charge distribution in these molecules.

📜 SIMILAR VOLUMES

An ab initio study of the ground and fir
An ab initio study of the ground and first excited state of HCN ↔ HNC isomerization and a calculation of the HNC A → X fluorescence spectrum
✍ B. Gazdy; D.G. Musaev; J.M. Bowman; K. Morokuma 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 397 KB

We report ab initio calculations of the minima and transition states of the HCN ~ HNC isomerization in the X(P~) and A(/~') electronic states, and the A-X transition moment in the neighborhood of the HNC isomer. The HNC(A) potential is fit to a fourth-order Simons-Parr-Finlan force field, and the nu