• العربية
    • English
  • English 
    • العربية
    • English
  • Login
Home
Publisher PoliciesTerms of InterestHelp Videos
Submit Thesis
IntroductionIUGSpace Policies
JavaScript is disabled for your browser. Some features of this site may not work without it.
View Item 
  •   Home
  • Faculty of Science
  • Staff Publications- Faculty of Science
  • View Item
  •   Home
  • Faculty of Science
  • Staff Publications- Faculty of Science
  • View Item

Please use this identifier to cite or link to this item:

http://hdl.handle.net/20.500.12358/26262
TitleEnhancement of molecular polarizabilities by the push-pull mechanism; a DFT study of substituted benzene, furan, thiophene and related molecules
Untitled
Abstract

We report Density Functional Theory (DFT) studies of the dipole polarizabilities of benzene, furan and thiophene together with a number of substituted and related systems. All geometries were optimized (and characterized) at the B3LYP/6-311g (2d, 1p) level of theory and polarizabilities then calculated with B3LYP/6-311++ G (2d, 1p). For the R-ring systems we find group polarizabilities in the order R= NO2∼ OCH3∼ CN∼ CHO> NH2> OH> H= 0. For systems R-ring-R,< α> differs little from the additivity model, with small positive and negative increments. For systems D-ring-A (where D and A are deactivating and activating groups) we find a positive enhancement to< α> over and above the value expected on the basis of pure additivity for all pairs A and D studied. This enhancement can be increased greatly by extending the length of the conjugated chain to D-ring-CH= CH-ring-A and D-ring-N= N-ring-A systems …

Authors
Hinchliffe, Alan
Mkadmh, Ahmed
Nikolaidi, Beatrice
Soscún, Humberto
Abu-Awwad, Fakhr M.
TypeJournal Article
Date2006
Subjects
dipole polarizability
benzene
furan
thiophene susbtituents push-pull mechanism
density functional theory (dft)
molecular dipole
qsar
group polarizability
group additivity
Published inOpen Chemistry
SeriesVolume: 4, Number: 4
PublisherVersita
Citation
Item linkItem Link
License
Collections
  • Staff Publications- Faculty of Science [1030]
Files in this item
abuawwad.pdf421.2Kb
Thumbnail

The institutional repository of the Islamic University of Gaza was established as part of the ROMOR project that has been co-funded with support from the European Commission under the ERASMUS + European programme. This publication reflects the views only of the author, and the Commission cannot be held responsible for any use which may be made of the information contained therein.

Contact Us | Send Feedback
 

 

Browse

All of IUGSpaceCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsSupervisorsThis CollectionBy Issue DateAuthorsTitlesSubjectsSupervisors

My Account

LoginRegister

Statistics

View Usage Statistics

The institutional repository of the Islamic University of Gaza was established as part of the ROMOR project that has been co-funded with support from the European Commission under the ERASMUS + European programme. This publication reflects the views only of the author, and the Commission cannot be held responsible for any use which may be made of the information contained therein.

Contact Us | Send Feedback