Document Detail


Theoretical investigation of the two-photon absorption properties of 3,6-bis(4-vinylpyridinium) carbazole derivatives--new biological fluorescent probes.
MedLine Citation:
PMID:  21989961     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
The present study focuses on a series of carbazole derivatives, which are being investigated as potential two-photon fluorescent probes (TFP) for DNA detection and two-photon bioimaging. The geometric structures, electronic structures, and the one-photon (OPA) and two-photon (TPA) absorption properties of 3,6-bis(1-methyl-4-vinylpyridinium) carbazole (BMVC) derivatives, as well as their dications and diiodized derivatives, were studied using density functional theory (DFT) and Zerner's intermediate neglect of differential overlap (ZINDO) method. The results showed that the TPA spectra of the diiodized BMVC derivatives and their dications are all found in the near-infrared region (NIR). At the same time, the diiodized BMVC derivatives presented larger TPA cross-sections than the neutral BMVC derivatives and the dications. These theoretically derived values were also in good agreement with their corresponding experimentally observed values, and they indicated that the diiodized BMVC may be the form of this TFP that combines with DNA. The diiodized BMVC derivatives and the dications have the potential to be excellent TPA materials, especially when used as TFPs in nucleic acid imaging applications.
Authors:
Ying Sun; Yang Zhao; Xiao-Ting Liu; Ai-Min Ren; Ji-Kang Feng; Xiao-Qiang Yu
Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't     Date:  2011-10-12
Journal Detail:
Title:  Journal of molecular modeling     Volume:  18     ISSN:  0948-5023     ISO Abbreviation:  J Mol Model     Publication Date:  2012 Jun 
Date Detail:
Created Date:  2012-05-28     Completed Date:  2012-09-20     Revised Date:  2013-03-15    
Medline Journal Info:
Nlm Unique ID:  9806569     Medline TA:  J Mol Model     Country:  Germany    
Other Details:
Languages:  eng     Pagination:  2357-67     Citation Subset:  IM    
Affiliation:
State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, People's Republic of China.
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms
Descriptor/Qualifier:
Absorption
Algorithms
Carbazoles / chemistry*
Computer Simulation
Fluorescent Dyes / chemistry*
Models, Molecular
Photons
Pyridinium Compounds / chemistry*
Quantum Theory
Chemical
Reg. No./Substance:
0/Carbazoles; 0/Fluorescent Dyes; 0/Pyridinium Compounds

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


Previous Document:  DFT modeling, UV-Vis and IR spectroscopic study of acetylacetone-modified zirconia sol-gel materials...
Next Document:  Crystal structure, detonation performance, and thermal stability of a new polynitro cage compound: 2...