𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Thermal dissociation of 1,2-dioxethane. III. Localized molecular-orbital study

✍ Scribed by Rifaat Hilal

Book ID
104580279
Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
625 KB
Volume
19
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

The localized MO's (LMO's) of 1,2‐dioxethane in its ground state and along the dissociation reaction path (to formaldehyde products) are generated using Boys' criteria for localization. The total charge density in each LMO is partitioned into atomic and overlap densities and the binding or antibinding character of each LMO is discussed in terms of the forces exerted on the nuclei by these densities. The driving force for the dissociation reaction is shown to arise essentially from the atomic dipole forces exerted on the oxygen nuclei by their lone‐pair LMO's. The characterization of a saddle point on the potential energy surface has been discussed in terms of the electrostatic equilibrium between forces exerted by the electron clouds “incomplete following” and “preceding.” The differences between the LMO's obtained from the two Hartree–Fock solutions to which the SCF procedure converges have been discussed.

📜 SIMILAR VOLUMES

Thermal dissociation of 1,2-dioxethane.
Thermal dissociation of 1,2-dioxethane. II. Quantum topology of the charge distributions
✍ Rifaat Hilal 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 630 KB

## Abstract The topological properties of the charge distribution of 1,2‐dioxethane along the dissociation path (to formaldehyde products) and in different Hartree–Fock solutions are presented. At the equilibrium geometry of 1,2‐dioxethane, all bond paths do not coincide with the corresponding inte

Thermal dissociation of 1,2-dioxethane.
Thermal dissociation of 1,2-dioxethane. I. Charge density distribution along the reaction path and in different HF solutions
✍ Rifaat Hilal 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 712 KB

## Abstract A charge density distribution study, based on __ab initio__ SCF–6‐31G wave functions, on the optimized geometry of 1,2‐dioxethane indicates its high instability which results from (i) the high ring strain, (ii) the large amount of charge contained on the nonbonded sides of the oxygen nu