𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Effect of terminal groups on the electronic structure of hyperbranched polyacetylene

✍ Scribed by Lioudmila Fomina; Patricia Ponce; Patricia Guadarrama; Serguei Fomine

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
67 KB
Volume
8
Category
Article
ISSN
1022-1344

No coin nor oath required. For personal study only.

✦ Synopsis

Quantum mechanics calculations at B3LYP/6-31G (d)//HF/3-21G (d) level of the theory were carried out on second generation dendritic polyacetylenic oligomers bearing different terminal groups to clarify the impact of their nature on the electronic structure of hyperbranched polyacetylene. It was found that steric and electronic factors affect the electronic properties of the studied dendrimers. While the steric hindrances independently of the nature of a terminal group tend to increase band gap and ionisation potential and decrease electron affinity, the interaction of lone electron pairs and p-electrons of the terminal groups with the rest of the molecule produces specific changes in the electronic structure of each particular group. A general feature of the studied dendrimers is that upon ionisation or addition of an electron to the dendrimer the molecules become more planar.

📜 SIMILAR VOLUMES

Effects of electron–electron interaction
Effects of electron–electron interaction on the band structure in polydiacetylenes
✍ H.-F. Hu; K. L. Yao 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 128 KB 👁 3 views

The ground-state band structure of polydiacetylenes is theoretically studied with the extensional Su-Schriffer-Heeger model supplemented by electron-electron interactions. The results show the following. First, the interval of valence bands (conduction bands) increases because of the electron-electr

Bond length alternation effects on the s
Bond length alternation effects on the static electronic polarizability and second hyperpolarizability of polyacetylene chains
✍ Benoît Champagne; Eric A. Perpète 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 309 KB 👁 1 views

The static electronic longitudinal polarizability ␣ and second ## Ž . hyperpolarizability ␥ of all-trans planar polyacetylene chains have been computed at Ž . different levels of approximation by varying the bond length alternation BLA along the Ž . conjugated backbone. Although the restricted Ha

Effects of hyperbranched poly(amido-amin
Effects of hyperbranched poly(amido-amine)s structures on synthesis of Ag particles
✍ Youyi Sun; Yaqing Liu; Zhao Guizhe; Qijin Zhang 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 257 KB

## Abstract The synthesis of Ag particles stabilized poly (__N__,__N__′‐methylene bisacrylamide __N__‐aminoethyl piperazine) (MBA‐AEPZ) and poly(__N__,__N__′‐dodecyl diacrylamide __N__‐aminoethyl piperazine) (MDA‐AEPZ) was reported. The effects of hyperbranched polymer structures and hyperbranched

Effects of metal ions on the structure a
Effects of metal ions on the structure and spectra of the peptide group
✍ D. Balasubramanian; B. C. Misra 📂 Article 📅 1975 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 468 KB

## Abstract The interaction between salts of Groups IA and IIA and model aliphatic amides has been studied. The interaction has been monitored by calorimetry and spectroscopy. Among the alkali cations, lithium ion interacts strongest, while in Group II calcium appears to interact somewhat stronger