𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Bond Dissociation Energies of Organic Molecules

✍ Scribed by Stephen J. Blanksby; G. Barney Ellison

Publisher
John Wiley and Sons
Year
2003
Weight
4 KB
Volume
34
Category
Article
ISSN
0931-7597

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Homopolar and Heteropolar Bond Dissociat
Homopolar and Heteropolar Bond Dissociation Energies and Heats of Formation of Radicals and Ions in the Gas Phase II. The relationship between structure and bond dissociation in organic molecules
✍ Kurt W. Egger; Alan T. Cocks πŸ“‚ Article πŸ“… 1973 πŸ› John Wiley and Sons 🌐 German βš– 944 KB

## Abstract The preceeding paper presents a critical tabular compilation of 2‐center homo‐ and heteropolar bond dissociation energies. This paper deals with some empirically derived general aspects of these data, particularly regarding relationships between structure and reactivity, __i.e__. substi

Calculation of bond dissociation energie
Calculation of bond dissociation energies of diatomic molecules using bond function basis sets with counterpoise corrections
✍ Zhiru Li; Fu-Ming Tao; Yuh-Kang Pan πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 439 KB

## m Bond function basis sets combined with the counterpoise procedure are used to calculate the molecular dissociation energies D,, of 24 diatomic molecules and ions. The calculated values of D,, are compared to those without bond functions and/or counterpoise corrections. The equilibrium bond le

Calculated Cξ—ΈNO2 bond dissociation energ
Calculated Cξ—ΈNO2 bond dissociation energies
✍ Michael L. McKee πŸ“‚ Article πŸ“… 1989 πŸ› Elsevier Science 🌐 English βš– 524 KB

The effect of substituents on C-NO, bond energies was explored with high level calculations. Geometries for the compounds NO,-CXH,; X=H, F, OH, NH,, CH, and NO,-CH=Y, Y=O, CH, were optimized with the 3-21G basis set. Bond energies, calculated with full MP4/6-31G\* energies, were corrected to 298 K b

Relationship between bond dissociation e
Relationship between bond dissociation energies and activation energies for bond scission reactions
✍ G. P. Smith; J. A. Manion; M. J. Rossi; A. S. Rodgers; D. M. Golden πŸ“‚ Article πŸ“… 1994 πŸ› John Wiley and Sons 🌐 English βš– 451 KB

Bond dissociation energies are frequently derived from values of the high pressure activation energy for bond scission reactions. The value derived depends on the transition state structure chosen for the reaction. We consider several models of the transition state and show that the variation in der