alexa A Theoretical Calculations Of Band Gaps Of Conducting Polymers With Electron Donor-acceptor Unit | 65513
ISSN: 2150-3494

Chemical Sciences Journal
Open Access

OMICS International organises 3000+ Global Conferenceseries Events every year across USA, Europe & Asia with support from 1000 more scientific Societies and Publishes 700+ Open Access Journals which contains over 50000 eminent personalities, reputed scientists as editorial board members.

Open Access Journals gaining more Readers and Citations

700 Journals and 15,000,000 Readers Each Journal is getting 25,000+ Readers

This Readership is 10 times more when compared to other Subscription Journals (Source: Google Analytics)

4th European Chemistry Congress

Pervin Unal Civcir
Ankara University, Turkey
Posters & Accepted Abstracts: Chem Sci J
DOI: 10.4172/2150-3494-C1-009
Abstract
The interaction between alternating donors and acceptors results in a diminished band gap. With determining the proper donor (D) and acceptor (A) groups, it is possible to decrease the band gap (<1.8 eV) as much as possible or to adjust HOMO (highest occupied molecular orbital)-LUMO (lowest unoccupied molecular orbital) levels. Therefore, in this study the theoretical methods were used for the modelling of the donor–acceptor type conjugated polymers. Quantum chemical calculations were performed using density functional theory (DFT) to investigate the HOMO–LUMO energy gap of benzothiadiazole based donor–acceptor type conjugated polymers: poly{4,7-bis(3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-6-yl)benzo[c][1,2,5]thiadiazole} (P1), poly{4,7- bis(3,3-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-6-yl)benzo[c][1,2,5]thiadiazole} (P2), poly{4,7-bis(3,4-dihydro-2Hthieno[ 3,4-b][1,4]dioxepin-6-yl)-5,6-diphenylbenzo [c][1,2,5]thiadiazole} (P3) and poly{4,7-bis(3,3-dimethyl-3,4-dihydro- 2H-thieno[3,4-b][1,4]dioxepin-6-yl)-5,6-diphenyl-benzo[c][1,2,5] thiadiazole} (P4). DFT is one of the most successful quantum chemistry tools for the description of ground-state properties of metals, semiconductors and insulators. Compared to other quantum chemistry methods, the DFT approach gives low computational cost and accurate results. The geometries of the monomers and oligomers were optimized using semi-empirical PM6 method in the gas phase. The band gaps of the polymers were performed by the B3LYP level of theory (Becke three-parameter hybrid correlation functional combined with Lee–Yang–Parr correlation functional) with 6-31G(d) basis set. Band gaps of the studied polymers were obtained by extrapolating oligomers gaps to infinite chain lengths. The results indicate that calculated band gaps are in good agreement with the experimental values in the literature. The theoretical methods used in this study are promising for the modelling of similar donor–acceptor type novel conjugated polymers.
Biography

Civcir completed her PhD at the University of East Anglia, UK in 1992 and became a professor in Ankara University in 2009. She is a lecturer in Ankara University, Faculty of Science, Chemistry Department. She works in the field of Organic and Computational Chemistry and has published more than15 papers in reputed journal. She has written a Chemistry book in Turkish. She was involved in translating the five Chemistry books from English to Turkish.

Email: [email protected] [email protected]

image PDF   |   image HTML
 

Relevant Topics

Peer Reviewed Journals
 
Make the best use of Scientific Research and information from our 700 + peer reviewed, Open Access Journals
International Conferences 2018-19
 
Meet Inspiring Speakers and Experts at our 3000+ Global Annual Meetings

Contact Us

Agri & Aquaculture Journals

Dr. Krish

[email protected]

1-702-714-7001Extn: 9040

Biochemistry Journals

Datta A

[email protected]

1-702-714-7001Extn: 9037

Business & Management Journals

Ronald

[email protected]

1-702-714-7001Extn: 9042

Chemistry Journals

Gabriel Shaw

[email protected]

1-702-714-7001Extn: 9040

Clinical Journals

Datta A

[email protected]

1-702-714-7001Extn: 9037

Engineering Journals

James Franklin

[email protected]

1-702-714-7001Extn: 9042

Food & Nutrition Journals

Katie Wilson

[email protected]

1-702-714-7001Extn: 9042

General Science

Andrea Jason

[email protected]

1-702-714-7001Extn: 9043

Genetics & Molecular Biology Journals

Anna Melissa

[email protected]

1-702-714-7001Extn: 9006

Immunology & Microbiology Journals

David Gorantl

[email protected]

1-702-714-7001Extn: 9014

Materials Science Journals

Rachle Green

[email protected]

1-702-714-7001Extn: 9039

Nursing & Health Care Journals

Stephanie Skinner

[email protected]

1-702-714-7001Extn: 9039

Medical Journals

Nimmi Anna

[email protected]

1-702-714-7001Extn: 9038

Neuroscience & Psychology Journals

Nathan T

[email protected]

1-702-714-7001Extn: 9041

Pharmaceutical Sciences Journals

Ann Jose

[email protected]

1-702-714-7001Extn: 9007

Social & Political Science Journals

Steve Harry

[email protected]

1-702-714-7001Extn: 9042

 
© 2008- 2018 OMICS International - Open Access Publisher. Best viewed in Mozilla Firefox | Google Chrome | Above IE 7.0 version