𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Semi-empirical theoretical study of the ground state spin of a series of non-alternant non-Kekulé molecules

✍ Scribed by T.P. Radhakrishnan

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
406 KB
Volume
207
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

The ground state spins of an interesting class of non-Kekuld molecules are predicted to be different from that obtained using simple Hilckel molecular orbital theory and Hund's rule. These predictions based on a general rule proposed recently are verified using semi-empirical AM 1 /CI calculations. These molecules are of potential use in developing a new class of magnetic polymers.

📜 SIMILAR VOLUMES

Spin correlations in a non-frustrated on
Spin correlations in a non-frustrated one-dimensional spin system, and formation of the ground state as a model of protein folding
✍ Takeshi Kikuchi 📂 Article 📅 2009 🏛 Elsevier Science 🌐 English ⚖ 672 KB

The properties of correlation functions between spins in a specific spin model with no frustration, and with high frustration are compared. It was already confirmed that the ground state formation of our no frustration model showed two-state Arrhenius-like kinetics, such as observed in protein foldi