Please use this identifier to cite or link to this item: https://doi.org/10.1021/jp010356c
DC FieldValue
dc.titleProtonation of bipyridines and their vinylene-phenylene-vinylene derivatives: Theoretical analysis of the positive charge effects
dc.contributor.authorPan, J.-F.
dc.contributor.authorChen, Z.-K.
dc.contributor.authorChua, S.-J.
dc.contributor.authorHuang, W.
dc.date.accessioned2014-04-24T07:24:11Z
dc.date.available2014-04-24T07:24:11Z
dc.date.issued2001-09-27
dc.identifier.citationPan, J.-F., Chen, Z.-K., Chua, S.-J., Huang, W. (2001-09-27). Protonation of bipyridines and their vinylene-phenylene-vinylene derivatives: Theoretical analysis of the positive charge effects. Journal of Physical Chemistry A 105 (38) : 8775-8781. ScholarBank@NUS Repository. https://doi.org/10.1021/jp010356c
dc.identifier.issn10895639
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/51019
dc.description.abstractTorsion analysis of the bipyridine (BPy) segment was carried out on the free and protonated bipyridines (head-to-head) as well as their vinylene-phenylene-vinylene (VPV) derivatives with semiempirical AM1 calculations to determine the configuration of protonated species. The hydrogen bonding energy has been estimated through comparison of the energy barriers with those of the free base form. Intramolecular hydrogen bonding plays an important role in the ring torsion where one nitrogen atom is protonated. Torsion potentials are prodominated by repulsion between the positive charges where both nitrogen atoms are protonated. Proton bonding to nitrogen has strong electron withdrawing effect. It stabilizes the HOMO and LUMO, with the second being the most affected. Consequently, protonation decreases the HOMO/LUMO energy gap. These protonation effects will be gradually reduced as the counterions come closer to the protons. The first transition energies, were calculated with ZINDO/SCI methods and compared with the AM1 calculated HOMO/LUMO energy gaps at various torsion angles. The theoretical results support the ion-induced as well as protonation induced red-shifting of both the absorption and emission maximum of bipyridine contained polymers.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1021/jp010356c
dc.sourceScopus
dc.typeArticle
dc.contributor.departmentCHEMICAL & ENVIRONMENTAL ENGINEERING
dc.contributor.departmentCHEMISTRY
dc.contributor.departmentELECTRICAL & COMPUTER ENGINEERING
dc.description.doi10.1021/jp010356c
dc.description.sourcetitleJournal of Physical Chemistry A
dc.description.volume105
dc.description.issue38
dc.description.page8775-8781
dc.description.codenJPCAF
dc.identifier.isiut000171214100024
Appears in Collections:Staff Publications

Show simple item record
Files in This Item:
There are no files associated with this item.

SCOPUSTM   
Citations

13
checked on Dec 2, 2021

WEB OF SCIENCETM
Citations

13
checked on Dec 2, 2021

Page view(s)

231
checked on Dec 2, 2021

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.