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Molecular Basis of ...
Molecular Basis of the Chemiluminescence Mechanism of Luminol
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- Giussani, Angelo (författare)
- Univ Valencia, Inst Ciencia Mol, POB 22085, Valencia, Spain
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- Farahani, Pooria, 1985- (författare)
- KTH,Teoretisk kemi och biologi,KTH Royal Inst Technol, Dept Theoret Chem & Biol, Sch Engn Sci Chem Biotechnol & Hlth CBH, S-10691 Stockholm, Sweden
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- Martinez-Muñoz, Daniel (författare)
- Uppsala universitet,Institutionen för kemi - Ångström
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- Lundberg, Marcus, 1974- (författare)
- Uppsala universitet,Teoretisk kemi
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- Lindh, Roland, Professor, 1958- (författare)
- Uppsala universitet,Teoretisk kemi
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- Roca-Sanjuan, Daniel (författare)
- Univ Valencia, Inst Ciencia Mol, POB 22085, Valencia, Spain
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(creator_code:org_t)
- 2019-03-15
- 2019
- Engelska.
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Ingår i: Chemistry - A European Journal. - : WILEY-V C H VERLAG GMBH. - 0947-6539 .- 1521-3765. ; 25:20, s. 5202-5213
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https://uu.diva-port... (primary) (Raw object)
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http://uu.diva-porta...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- Light emission from luminol is probably one of the most popular chemiluminescence reactions due to its use in forensic science, and has recently displayed promising applications for the treatment of cancer in deep tissues. The mechanism is, however, very complex and distinct possibilities have been proposed. By efficiently combining DFT and CASPT2 methodologies, the chemiluminescence mechanism has been studied in three steps: 1)luminol oxygenation to generate the chemiluminophore, 2)a chemiexcitation step, and 3)generation of the light emitter. The findings demonstrate that the luminol double-deprotonated dianion activates molecular oxygen, diazaquinone is not formed, and the chemiluminophore is formed through the concerted addition of oxygen and concerted elimination of nitrogen. The peroxide bond, in comparison to other isoelectronic chemical functionalities (-NH-NH-, -N--N--, and -S-S-), is found to have the best chemiexcitation efficiency, which allows the oxygenation requirement to be rationalized and establishes general design principles for the chemiluminescence efficiency. Electron transfer from the aniline ring to the OO bond promotes the excitation process to create an excited state that is not the chemiluminescent species. To produce the light emitter, proton transfer between the amino and carbonyl groups must occur; this requires highly localized vibrational energy during chemiexcitation.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Organisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Organic Chemistry (hsv//eng)
Nyckelord
- CASPT2
- cancer
- density functional calculations
- electron transfer
- chemiluminescence
- reaction mechanisms
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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