Molecular design of porphyrin-based nonlinear optical materials.
Publication
, Journal Article
Keinan, S; Therien, MJ; Beratan, DN; Yang, W
Published in: The journal of physical chemistry. A
November 2008
Nonlinear optical chromophores containing (porphyrinato)Zn(II), proquinoid, and (terpyridyl)metal(II) building blocks were optimized in a library containing approximately 10(6) structures using the linear combination of atomic potentials (LCAP) methodology. We report here the library design and molecular property optimizations. Two basic structural types of large beta(0) chromophores were examined: linear and T-shaped motifs. These T-shaped geometries suggest a promising NLO chromophoric architecture for experimental investigation and further support the value of performing LCAP searches in large chemical spaces.
Duke Scholars
Published In
The journal of physical chemistry. A
DOI
EISSN
1520-5215
ISSN
1089-5639
Publication Date
November 2008
Volume
112
Issue
47
Start / End Page
12203 / 12207
Related Subject Headings
- 5102 Atomic, molecular and optical physics
- 3407 Theoretical and computational chemistry
- 3406 Physical chemistry
- 0307 Theoretical and Computational Chemistry
- 0306 Physical Chemistry (incl. Structural)
- 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics
Citation
APA
Chicago
ICMJE
MLA
NLM
Keinan, S., Therien, M. J., Beratan, D. N., & Yang, W. (2008). Molecular design of porphyrin-based nonlinear optical materials. The Journal of Physical Chemistry. A, 112(47), 12203–12207. https://doi.org/10.1021/jp806351d
Keinan, Shahar, Michael J. Therien, David N. Beratan, and Weitao Yang. “Molecular design of porphyrin-based nonlinear optical materials.” The Journal of Physical Chemistry. A 112, no. 47 (November 2008): 12203–7. https://doi.org/10.1021/jp806351d.
Keinan S, Therien MJ, Beratan DN, Yang W. Molecular design of porphyrin-based nonlinear optical materials. The journal of physical chemistry A. 2008 Nov;112(47):12203–7.
Keinan, Shahar, et al. “Molecular design of porphyrin-based nonlinear optical materials.” The Journal of Physical Chemistry. A, vol. 112, no. 47, Nov. 2008, pp. 12203–07. Epmc, doi:10.1021/jp806351d.
Keinan S, Therien MJ, Beratan DN, Yang W. Molecular design of porphyrin-based nonlinear optical materials. The journal of physical chemistry A. 2008 Nov;112(47):12203–12207.
Published In
The journal of physical chemistry. A
DOI
EISSN
1520-5215
ISSN
1089-5639
Publication Date
November 2008
Volume
112
Issue
47
Start / End Page
12203 / 12207
Related Subject Headings
- 5102 Atomic, molecular and optical physics
- 3407 Theoretical and computational chemistry
- 3406 Physical chemistry
- 0307 Theoretical and Computational Chemistry
- 0306 Physical Chemistry (incl. Structural)
- 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics