๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Resonance revisited: A consideration of the calculation of cyclic conjugation energies

โœ Scribed by Chesnut, D. B.; Davis, K. M.

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
168 KB
Volume
18
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

โœฆ Synopsis

A homomolecular differential bond separation reaction may be defined as the difference between the conventional bond separation reactions involving the unsaturated system and its saturated counterpart. Such a reaction is homomolecular in that the basic molecular structures involved are the same on both sides of the reaction. The type of homodesmotic reaction that also conserves structure in this way may be termed a homomolecular homodesmotic reaction. Both types of homomolecular reactions are readily related to hydrogenation ลฝ . reactions and, more importantly, to each other. โŒฌ B n , the energy of the homomolecular differential bond separation reaction involving a system with n ลฝ . double bonds, and H n , the corresponding homomolecular homodesmotic reaction, are related by

๐Ÿ“œ SIMILAR VOLUMES

A comparative quantum mechanical study o
A comparative quantum mechanical study of bond separation energies as a measure of cyclic conjugation
โœ D. B. Chesnut ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 907 KB

Restricted Hartree-Fock (RHF), second-order Mdler-Plesset (MP2), and density functional calculations [using the Becke/Lee-Yang-Parr (B-LYP) exchange/correlation gradient-corrected functionals] employing the 6-311G(d, p ) and 6-311 + + G(d, p ) basis sets have been carried out to calculate isodesmic

Geometric considerations in the calculat
Geometric considerations in the calculation of relative free energies of activation
โœ Jeffry D. Madura; B.Montgomery Pettitt; J.Andrew McCammon ๐Ÿ“‚ Article ๐Ÿ“… 1987 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 440 KB

A method that locates transition state structures between homologous reactions and, with the use of the thermodynamic cycle-perturbation technique, determines the relative free energy of activation between the transition states is presented. A simple model system which displays the problem of findin