Design of novel nonlinear optical chromophores with multiple substitutions
Literature Information
The molecular first hyperpolarizabilities (β) and electronic properties of some tetra-substituted benzenes/pyrazines which can be described as 1,2-didonor-4,5-diacceptor-benzenes/2,3-didonor-5,6-diacceptor-pyrazines have been investigated by employing an AM1/FF and ZINDO/S-CI approach. It is found that these multiple substituted chromophores possess large β values which may be attributed to the positive contribution of the off-diagonal tensorial component βxyy. Two novel chromophores (1 and 2) containing lengthened conjugation and thermally stable imidazole rings are designed under such a multiple substitutions principle. Chromophore 1 shows a very large µβ0 value of approximately 3900×10-48 esu. The theoretical calculation and preliminary experimental results indicate that a good nonlinearity–transparency–thermal stability trade-off is achieved for chromophore 2, which possesses a µβ0 of 555×10-48 esu, a rather blue-shifted absorption peak at 384 nm in THF and a high decomposition temperature (Td) of 377°C.
Related Literature
High temperature synthesis of a noncentrosymmetric site-ordered cobalt aluminophosphate related to the pollucite structure
P. Bishop
DOI: 10.1039/B300037K
A convenient stereoselective synthesis of trifluoromethyl-substituted polyfunctionalized cyclopropane: synthesis of (±)-trans-trifluoronorcoronamic acid
Biao Jiang, Fangjiang Zhang, Wennan Xiong
DOI: 10.1039/B210642F
Structural and magnetic properties of a self-assembled spheroidal triakonta-hexanuclear Cu36 cluster
Tareque S. M. Abedin, Laurence K. Thompson, David O. Miller, Erik Krupicka
DOI: 10.1039/B211401C
Decorating catalytic palladium nanoparticles on carbon nanotubes in supercritical carbon dioxide
Yuehe Lin, Chien M. Wai
DOI: 10.1039/B211350C
Synthesis of a η2-2,3-diphosphabutadiene complex of zerovalent platinum from the corresponding η2-phosphaalkyne complex
Maria Helena Araujo, Peter B. Hitchcock, John F. Nixon, Uwe Kuehner, Othmar Stelzer
DOI: 10.1039/B301335A
Probing DNA selectivity of ruthenium metallointercalators using ESI mass spectrometry
Jennifer L. Beck, Rajesh Gupta, Thitima Urathamakul, Nyree L. Williamson, Margaret M. Sheil, Janice R. Aldrich-Wright, Stephen F. Ralph
DOI: 10.1039/B212132H
Novel and efficient chiral sulfideoxathiane ligands for palladium-catalyzed asymmetric allylic alkylation
Yuko Okuyama, Hiroto Nakano, Kouichi Takahashi, Hiroshi Hongo, Chizuko Kabuto
DOI: 10.1039/B211031H
A new organic superconductor, (DODHT)2BF4·H2O
Hiroyuki Nishikawa, Asami Machida, Takanobu Morimoto, Koichi Kikuchi, Takeshi Kodama, Isao Ikemoto, Jun-ichi Yamada, Harukazu Yoshino, Keizo Murata
DOI: 10.1039/B211275B
Reversible C–C bond formation: solid state structure of the aldol-like addition product of adamantanone to a 1,5-diazapentadienyllithium, and its solution state retro-aldol dissociation
Lee-Jon Ball, Anthony P. Dickie, Francis S. Mair, David A. Middleton, Robin G. Pritchard
DOI: 10.1039/B211745B
Synthesis and crystallographic structure of a novel photoresponsive azobenzene-containing organosilane
Nanguo Liu, Darren R. Dunphy, Mark A. Rodriguez, Sarany Singer
DOI: 10.1039/B301569F
You might also like
What precautions should be taken when handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3)?
When handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3), it ...
What precautions should be taken when handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9)?
When handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9), it...
How should waste containing 2-[2-(2-Methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CAS: 62921-74-8) be handled?
Waste containing this compound (CAS: 62921-74-8) should be handled according to ...
How should waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate be handled?
Waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate should be collected i...
How is 5-({4-[(2S,4R)-4-Hydroxy-2-methyltetrahydro-2H-pyran-4-yl]-2-thienyl}sulfanyl)-1-methyl-1,3-dihydro-2H-indol-2-one (CAS: 166882-70-8) typically synthesized?
This compound can be synthesized using a multi-step process involving the conjug...
Are there alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid (CAS: 7312-27-8) in synthesis?
There are several alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid in syn...
How should Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84-9) be stored?
Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84...
How should waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) be handled?
Waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) should be coll...
How is Methyl 5-iodo-2-methylbenzoate (CAS: 103440-54-6) typically synthesized?
Methyl 5-iodo-2-methylbenzoate can be synthesized through the iodination of meth...
How is 5-Chloro[1,2,4]triazolo[1,5-a]pyridine (CAS: 1427399-34-5) typically synthesized?
5-Chloro[1,2,4]triazolo[1,5-a]pyridine is commonly synthesized via the condensat...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














