Molecular design of organic nonlinear optics: dipole moment, polarizability and hyperpolarizabilities of thiadiazole oligomers investigated by density functional theory methods

Alfredo Marquez-Lucero; Norma Flores-Holguin; Daniel Glossman-Mitnik

doi:10.1117/12.452125

18 December 2002 Molecular design of organic nonlinear optics: dipole moment, polarizability and hyperpolarizabilities of thiadiazole oligomers investigated by density functional theory methods

Alfredo Marquez-Lucero, Norma Flores-Holguin, Daniel Glossman-Mitnik

Author Affiliations +

Proceedings Volume 4798, Linear and Nonlinear Optics of Organic Materials II; (2002) https://doi.org/10.1117/12.452125
Event: International Symposium on Optical Science and Technology, 2002, Seattle, WA, United States

Abstract

Several potentially conducting polymers, optically nonlinear polymers, and biomaterials contain heterocyclic structures. Reduction of the energy band gap of a conjugated polymer is a topic of considerable interest due to the possible elimination of doping in the preparation of highly conductive polymers. Control of the energy gap value of a polymer by molecular design could modify its optical, electronic and optoelectronic properties. Thiadiazoles and their derivatives are the structural basis of some of these polymeric materials. The results of the calculation of the HOMO-LUMO gap, the dipole moment and polarizability of thiadiazole oligomers in vacuo and in the presence of solvents are reported. The calculations are based on density functional theory using a specially tailored model chemistry. The potential utility of these materials for the development of chemical sensors is discussed.

Citation Download Citation

Alfredo Marquez-Lucero, Norma Flores-Holguin, and Daniel Glossman-Mitnik "Molecular design of organic nonlinear optics: dipole moment, polarizability and hyperpolarizabilities of thiadiazole oligomers investigated by density functional theory methods", Proc. SPIE 4798, Linear and Nonlinear Optics of Organic Materials II, (18 December 2002); https://doi.org/10.1117/12.452125

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available