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Statements

Subject Item
n2:RIV%2F00216224%3A14740%2F14%3A00075641%21RIV15-MSM-14740___
rdf:type
skos:Concept n18:Vysledek
rdfs:seeAlso
http://onlinelibrary.wiley.com/doi/10.1002/chem.201304224/pdf
dcterms:description
The photoinduced isomerization of diaminomaleonitrile (DAMN) to diaminofumaronitrile (DAFN) was suggested to play a key role in the prebiotically plausible formation of purine nucleobases and nucleotides. In this work we analyze two competitive photoisomerization mechanisms on the basis of state-of-the-art quantum-chemical calculations. Even though it was suggested that this process might occur on the triplet potential-energy surface, our results indicate that the singlet reaction channel should not be disregarded either. In fact, the peaked topography of the S-1/S-0 conical intersection suggests that the deexcitation should most likely occur on a sub-picosecond timescale and the singlet photoisomerization mechanism might effectively compete even with a very efficient intersystem crossing. Such a scenario is further supported by the relatively small spin-orbit coupling of the S-1 and T-2 states in the Franck-Condon region, which does not indicate a very effective triplet bypass for this photoreaction. The photoinduced isomerization of diaminomaleonitrile (DAMN) to diaminofumaronitrile (DAFN) was suggested to play a key role in the prebiotically plausible formation of purine nucleobases and nucleotides. In this work we analyze two competitive photoisomerization mechanisms on the basis of state-of-the-art quantum-chemical calculations. Even though it was suggested that this process might occur on the triplet potential-energy surface, our results indicate that the singlet reaction channel should not be disregarded either. In fact, the peaked topography of the S-1/S-0 conical intersection suggests that the deexcitation should most likely occur on a sub-picosecond timescale and the singlet photoisomerization mechanism might effectively compete even with a very efficient intersystem crossing. Such a scenario is further supported by the relatively small spin-orbit coupling of the S-1 and T-2 states in the Franck-Condon region, which does not indicate a very effective triplet bypass for this photoreaction.
dcterms:title
Molecular Mechanism of Diaminomaleonitrile to Diaminofumaronitrile Photoisomerization: An Intermediate Step in the Prebiotic Formation of Purine Nucleobases Molecular Mechanism of Diaminomaleonitrile to Diaminofumaronitrile Photoisomerization: An Intermediate Step in the Prebiotic Formation of Purine Nucleobases
skos:prefLabel
Molecular Mechanism of Diaminomaleonitrile to Diaminofumaronitrile Photoisomerization: An Intermediate Step in the Prebiotic Formation of Purine Nucleobases Molecular Mechanism of Diaminomaleonitrile to Diaminofumaronitrile Photoisomerization: An Intermediate Step in the Prebiotic Formation of Purine Nucleobases
skos:notation
RIV/00216224:14740/14:00075641!RIV15-MSM-14740___
n4:aktivita
n6:P n6:I
n4:aktivity
I, P(ED1.1.00/02.0068), P(GAP208/10/2302)
n4:cisloPeriodika
9
n4:dodaniDat
n11:2015
n4:domaciTvurceVysledku
n5:5279909 n5:3223779
n4:druhVysledku
n20:J
n4:duvernostUdaju
n19:S
n4:entitaPredkladatele
n17:predkladatel
n4:idSjednocenehoVysledku
30292
n4:idVysledku
RIV/00216224:14740/14:00075641
n4:jazykVysledku
n9:eng
n4:klicovaSlova
isomerization; nucleobases; nucleotides; photochemistry; quantum chemistry
n4:klicoveSlovo
n7:nucleobases n7:nucleotides n7:photochemistry n7:isomerization n7:quantum%20chemistry
n4:kodStatuVydavatele
DE - Spolková republika Německo
n4:kontrolniKodProRIV
[4CC4C67C0D04]
n4:nazevZdroje
Chemistry - A European Journal
n4:obor
n10:CF
n4:pocetDomacichTvurcuVysledku
2
n4:pocetTvurcuVysledku
4
n4:projekt
n13:ED1.1.00%2F02.0068 n13:GAP208%2F10%2F2302
n4:rokUplatneniVysledku
n11:2014
n4:svazekPeriodika
20
n4:tvurceVysledku
Šponerová, Judit Szabla, Rafal Kazimierz Góra, Robert W. Šponer, Jiří
n4:wos
000331729700018
s:issn
0947-6539
s:numberOfPages
7
n15:doi
10.1002/chem.201304224
n16:organizacniJednotka
14740