The Experts below are selected from a list of 318 Experts worldwide ranked by ideXlab platform
Michel Dupuis - One of the best experts on this subject based on the ideXlab platform.
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an ab initio mo study on Fragmentation Reaction mechanism of thymine dimer radical cation
Journal of the American Chemical Society, 1997Co-Authors: Misako Aida, Motohisa Kaneko, Fukiko Inoue, Michel DupuisAbstract:Ab initio CASSCF calculations with the 6-31G basis set are reported for the Fragmentation Reaction of thymine dimer radical cation. The unpaired electron of thymine dimer radical cation is localize...
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An ab Initio MO Study on Fragmentation Reaction Mechanism of Thymine Dimer Radical Cation
Journal of the American Chemical Society, 1997Co-Authors: Misako Aida, Motohisa Kaneko, Fukiko Inoue, Michel DupuisAbstract:Ab initio CASSCF calculations with the 6-31G basis set are reported for the Fragmentation Reaction of thymine dimer radical cation. The unpaired electron of thymine dimer radical cation is localized on the lengthened C6−C6‘ bond, and the Fragmentation starts with the cleavage of this bond. The puckering of the cyclobutane ring (C6−C6‘−C5‘−C5) leads to one of the C6 atoms being pyramidal and the other being planar in the initial thymine dimer radical cation structure. During the C6−C6‘ bond breaking step, the pyramidal C6 takes on a sp3 hybridization to accept the localized unpaired electron; the planar C6‘ takes on a sp2 hybridization with an empty p orbital. In the next step of the Fragmentation, the breaking of the C5−C5‘ bond, the localized unpaired electron on C6 pairs up with one of the electrons formerly of the C5−C5‘ bond to form a neutral thymine monomer while the other electron of the C5−C5‘ bond moves to the other ring to form a thymine radical cation. The Reaction proceeds stepwise and exotherm...
Misako Aida - One of the best experts on this subject based on the ideXlab platform.
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an ab initio mo study on Fragmentation Reaction mechanism of thymine dimer radical cation
Journal of the American Chemical Society, 1997Co-Authors: Misako Aida, Motohisa Kaneko, Fukiko Inoue, Michel DupuisAbstract:Ab initio CASSCF calculations with the 6-31G basis set are reported for the Fragmentation Reaction of thymine dimer radical cation. The unpaired electron of thymine dimer radical cation is localize...
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An ab Initio MO Study on Fragmentation Reaction Mechanism of Thymine Dimer Radical Cation
Journal of the American Chemical Society, 1997Co-Authors: Misako Aida, Motohisa Kaneko, Fukiko Inoue, Michel DupuisAbstract:Ab initio CASSCF calculations with the 6-31G basis set are reported for the Fragmentation Reaction of thymine dimer radical cation. The unpaired electron of thymine dimer radical cation is localized on the lengthened C6−C6‘ bond, and the Fragmentation starts with the cleavage of this bond. The puckering of the cyclobutane ring (C6−C6‘−C5‘−C5) leads to one of the C6 atoms being pyramidal and the other being planar in the initial thymine dimer radical cation structure. During the C6−C6‘ bond breaking step, the pyramidal C6 takes on a sp3 hybridization to accept the localized unpaired electron; the planar C6‘ takes on a sp2 hybridization with an empty p orbital. In the next step of the Fragmentation, the breaking of the C5−C5‘ bond, the localized unpaired electron on C6 pairs up with one of the electrons formerly of the C5−C5‘ bond to form a neutral thymine monomer while the other electron of the C5−C5‘ bond moves to the other ring to form a thymine radical cation. The Reaction proceeds stepwise and exotherm...
Franco Biasioli - One of the best experts on this subject based on the ideXlab platform.
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sulfides chemical ionization induced Fragmentation studied with proton transfer Reaction mass spectrometry and density functional calculations
Journal of Mass Spectrometry, 2013Co-Authors: Erna Schuhfried, Michael Probst, Jumras Limtrakul, Sippakorn Wannakao, Eugenio Aprea, Luca Cappellin, T D Mark, Flavia Gasperi, Franco BiasioliAbstract:We report the energy-dependent Fragmentation patterns upon protonation of eight sulfides (organosulfur compounds) in Proton Transfer Reaction-Mass Spectrometry (PTR-MS). Studies were carried out, both, experimentally with PTR-MS, and with theoretical quantum-chemical methods. Charge retention usually occurred at the sulfur-containing fragment for short chain sulfides. An exception to this is found in the unsaturated monosulfide allylmethyl sulfide (AMS), which preferentially fragmented to a carbo-cation at m/z 41, C3H5+. Quantum chemical calculations (DFT with the M062X functional 6-31G(d,p) basis sets) for the Fragmentation Reaction pathways of AMS indicated that the most stable protonated AMS cation at m/z 89 is a protonated (cyclic) thiirane, and that the Fragmentation Reaction pathways of AMS in the drift tube are kinetically controlled. The protonated parent ion MH+ is the predominant product in PTR-MS, except for diethyl disulfide at high collisional energies. The saturated monosulfides R-S-R’ (with R
Motohisa Kaneko - One of the best experts on this subject based on the ideXlab platform.
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an ab initio mo study on Fragmentation Reaction mechanism of thymine dimer radical cation
Journal of the American Chemical Society, 1997Co-Authors: Misako Aida, Motohisa Kaneko, Fukiko Inoue, Michel DupuisAbstract:Ab initio CASSCF calculations with the 6-31G basis set are reported for the Fragmentation Reaction of thymine dimer radical cation. The unpaired electron of thymine dimer radical cation is localize...
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An ab Initio MO Study on Fragmentation Reaction Mechanism of Thymine Dimer Radical Cation
Journal of the American Chemical Society, 1997Co-Authors: Misako Aida, Motohisa Kaneko, Fukiko Inoue, Michel DupuisAbstract:Ab initio CASSCF calculations with the 6-31G basis set are reported for the Fragmentation Reaction of thymine dimer radical cation. The unpaired electron of thymine dimer radical cation is localized on the lengthened C6−C6‘ bond, and the Fragmentation starts with the cleavage of this bond. The puckering of the cyclobutane ring (C6−C6‘−C5‘−C5) leads to one of the C6 atoms being pyramidal and the other being planar in the initial thymine dimer radical cation structure. During the C6−C6‘ bond breaking step, the pyramidal C6 takes on a sp3 hybridization to accept the localized unpaired electron; the planar C6‘ takes on a sp2 hybridization with an empty p orbital. In the next step of the Fragmentation, the breaking of the C5−C5‘ bond, the localized unpaired electron on C6 pairs up with one of the electrons formerly of the C5−C5‘ bond to form a neutral thymine monomer while the other electron of the C5−C5‘ bond moves to the other ring to form a thymine radical cation. The Reaction proceeds stepwise and exotherm...
Fukiko Inoue - One of the best experts on this subject based on the ideXlab platform.
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an ab initio mo study on Fragmentation Reaction mechanism of thymine dimer radical cation
Journal of the American Chemical Society, 1997Co-Authors: Misako Aida, Motohisa Kaneko, Fukiko Inoue, Michel DupuisAbstract:Ab initio CASSCF calculations with the 6-31G basis set are reported for the Fragmentation Reaction of thymine dimer radical cation. The unpaired electron of thymine dimer radical cation is localize...
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An ab Initio MO Study on Fragmentation Reaction Mechanism of Thymine Dimer Radical Cation
Journal of the American Chemical Society, 1997Co-Authors: Misako Aida, Motohisa Kaneko, Fukiko Inoue, Michel DupuisAbstract:Ab initio CASSCF calculations with the 6-31G basis set are reported for the Fragmentation Reaction of thymine dimer radical cation. The unpaired electron of thymine dimer radical cation is localized on the lengthened C6−C6‘ bond, and the Fragmentation starts with the cleavage of this bond. The puckering of the cyclobutane ring (C6−C6‘−C5‘−C5) leads to one of the C6 atoms being pyramidal and the other being planar in the initial thymine dimer radical cation structure. During the C6−C6‘ bond breaking step, the pyramidal C6 takes on a sp3 hybridization to accept the localized unpaired electron; the planar C6‘ takes on a sp2 hybridization with an empty p orbital. In the next step of the Fragmentation, the breaking of the C5−C5‘ bond, the localized unpaired electron on C6 pairs up with one of the electrons formerly of the C5−C5‘ bond to form a neutral thymine monomer while the other electron of the C5−C5‘ bond moves to the other ring to form a thymine radical cation. The Reaction proceeds stepwise and exotherm...
