期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 112, 期 47, 页码 12203-12207出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp806351d
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资金
- CNDO program
- DARPA Predicting Real Optimized Materials project [W911NF-04-1-0243]
- National Center for Supercomputing Applications [TGCHE070006N]
Nonlinear optical chromophores containing (porphyrinato)Zn(II), proquinoid, and (terpyridyl)metal(II) building blocks were optimized in a library containing similar to 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.
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