𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Quantum chemical study of aromatic diamine and dianhydride reactivities in acylation reactions

✍ Scribed by V.A. Zubkov; M.M. Koton; V.V. Kudryavtzev

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
770 KB
Volume
20
Category
Article
ISSN
0014-3057

No coin nor oath required. For personal study only.

✦ Synopsis

Semi-empirical calculations of isolated diamines and model anhydrides and of their interaction energy, AE, have been made. Reactivity indices of diamines and dianhydrides (atom charges, characteristics of frontier orbitals) have been found. Analysis of the AE components has shown that chemical structure of diamines affects mainly electrostatic and charge transfer contributions to AE. Chemical structure of diahnydrides influences most significantly charge transfer component. Results of the AE calculation have substantiated the choice of reactivity indices.

πŸ“œ SIMILAR VOLUMES

Quantum semiempirical study on the react
Quantum semiempirical study on the reactivity of silylated diamines in the synthesis of aromatic polyamides
✍ Angel E. Lozano; Javier de Abajo; JosΓ© G. De la Campa πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 638 KB

The reasons for the reactivity increase toward acyl chlorides caused in aromatic amines by silylation are studied by quantum semiempirical and ub initio methods. Silylated amino groups adopt an sp2 planar geometry, in contrast to that observed in the unsilylated series, where a partially pyramidal s

Model quantum chemical studies of the el
Model quantum chemical studies of the electronic structure and aspects of reactivity of diol epoxides of aromatic hydrocarbons
✍ Richard Lavery; Bernard Pullman πŸ“‚ Article πŸ“… 1979 πŸ› John Wiley and Sons 🌐 English βš– 498 KB

## Abstract This paper offers a unified presentation of the main ring conformers of the diol expoxides, triol carbonium ions, and tetrols related to the β€œbay‐region” benzo ring of carcinogenic metabolites of PAH and brings forward quantitative information through __ab initio__ SCF computations abou

Quantum chemical studies of propene, eth
Quantum chemical studies of propene, ethylene, acetylene and dihydrogen reactivity in the insertion reaction into the titanium-alkyl bond
✍ Ivan I. Zakharov; Vladimir A. Zakharov; Georgii M. Zhidomirov πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 342 KB

## Abstract Using the ab initio method of SCF MO LCAOSCF MO LCAO: Self‐consistent field molecular orbital linear combination of atomic orbitals. in a valency‐splitted basis of the Gaussian functions we have studied the addition of various monomers (C~3~H~8~, C~2~H~4~, C~2~H~2~) and dihydrogen to t