𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Electronic structure and conformation of aniline and meta-chloroaniline dimers

✍ Scribed by M. A. Mora; Laura Galicia; Humberto Vázquez

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
857 KB
Volume
78
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

Poly(aniline) is a subject of considerable scientific and technological interest. Its homologs such as poly(m-chloroaniline) potentially offer similar physical-chemical properties. In this work we present a comparative theoretical study between aniline and the m-chloroaniline species at several levels of theory. To envisage the possible mechanism of polymerization, we have obtained geometries and electronic structures for the monomers and dimers as well as the corresponding cations and dications. Based on the monomer-optimized geometries, atomic charges, bond orders, and spin densities, a head-to-tail coupling in the electrochemical polymerization is suggested. We have also calculated band gaps and ionization potentials. For the cationic dimers of aniline and m-chloroaniline, the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy difference has a smaller value, and oxidation at specific sites may be observed.

📜 SIMILAR VOLUMES

Structure determination and conformation
Structure determination and conformation analysis of symmetrical dimers
✍ Alexei V. Buevich; Tze-Ming Chan; C. H. Wang; Andrew T. McPhail; A. K. Ganguly 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 348 KB

## Abstract Conformational and stereochemical analysis of six new symmetrical dimers was performed using proton–proton vicinal coupling measured from ^1^H NMR and ^13^C satellites of ^1^H NMR signals, natural abundance ^13^C‐edited nuclear overhauser effect (NOE) experiments, comprehensive NOE anal

Conformation energies and electronic str
Conformation energies and electronic structure of phenethylamine and amphetamine
✍ George G. Hall; Colin J. Miller; Gary W. Schnuelle 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 326 KB

A study has been made of the energy surface as the conformation of the side chain is varied in the protonated form of phenethylamine and amphetamine. The calculations use ab initio methods in the molecular orbital approximation to find the waveftmction and the energy. The most stable configuration o

Electronic Structure, Molecular Conforma
Electronic Structure, Molecular Conformation and Reactivity of Benzonorbornadiene Systems
✍ Edwin Haselbach; Michel Rossi 📂 Article 📅 1976 🏛 John Wiley and Sons 🌐 German ⚖ 599 KB

## Abstract From the photoelectron spectra of benzonorbornadiene (**1**) and its 9‐isopropylidene derivative (**2**) the energy and an approximate wave function for the highest occupied orbitals is obtained. With these results the differential reactivity of the systems in __Diels‐Alder__ additions

‘Lone pair’ Electronic Structure, Confor
‘Lone pair’ Electronic Structure, Conformation and Oxidation Behaviour of Diaziridines
✍ Edwin Haselbach; Albrecht Mannschreck; Werner Seitz 📂 Article 📅 1973 🏛 John Wiley and Sons 🌐 German ⚖ 427 KB

## Abstract Photoelectron spectroscopic investigations indicate that (i) monocyclic diaziridines prefer a __trans__‐conformation of the nitrogen‐lone pairs, and (ii) the interaction between these is comparable to that exhibited by open‐chain analogues, __i.e__. alkyl‐substituted hydrazines. The che