Mechanistic and Kinetic Studies on the Homogeneous Gas-Phase Formation of PCTA/DTs from 2,4-Dichlorothiophenol and 2,4,6-Trichlorothiophenol
Identifieur interne : 000247 ( Main/Exploration ); précédent : 000246; suivant : 000248Mechanistic and Kinetic Studies on the Homogeneous Gas-Phase Formation of PCTA/DTs from 2,4-Dichlorothiophenol and 2,4,6-Trichlorothiophenol
Auteurs : Fei Xu ; Xiangli Shi ; Yunfeng Li ; Qingzhu ZhangSource :
- International Journal of Molecular Sciences [ 1422-0067 ] ; 2015.
Abstract
Polychlorinated thianthrene/dibenzothiophenes (PCTA/DTs) are sulfur analogues compounds to polychlorinated dibenzo-p-dioxin/dibenzofurans (PCDD/Fs). Chlorothiophenols (CTPs) are key precursors to form PCTA/DTs. 2,4-DCTP has the minimum number of Cl atoms to form 2,4,6,8-tetrachlorinated dibenzothiophenes (2,4,6,8-TeCDT), which is the most important and widely detected of the PCDTs. In this paper, quantum chemical calculations were carried out to investigate the homogeneous gas-phase formation of PCTA/DTs from 2,4-DCTP and 2,4,6-TCTP precursors at the MPWB1K/6-311+G(3df,2p)//MPWB1K/6-31+G(d,p) level. Several energetically feasible pathways were revealed to compare the formation potential of PCTA/DT products. The rate constants of the crucial elementary reactions were evaluated by the canonical variational transition-state (CVT) theory with the small curvature tunneling (SCT) correction over a wide temperature range of 600–1200 K. This study shows that pathways that ended with elimination of Cl step were dominant over pathways ended with elimination of the H step. The water molecule has a negative catalytic effect on the H-shift step and hinders the formation of PCDTs from 2,4-DCTP. This study, together with works already published from our group, clearly illustrates an increased propensity for the dioxin formation from CTPs over the analogous CPs.
Url:
DOI: 10.3390/ijms160920449
PubMed: 26343647
PubMed Central: 4613213
Affiliations:
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Mechanistic and Kinetic Studies on the Homogeneous Gas-Phase Formation of PCTA/DTs from 2,4-Dichlorothiophenol and 2,4,6-Trichlorothiophenol</title><author><name sortKey="Xu, Fei" sort="Xu, Fei" uniqKey="Xu F" first="Fei" last="Xu">Fei Xu</name></author><author><name sortKey="Shi, Xiangli" sort="Shi, Xiangli" uniqKey="Shi X" first="Xiangli" last="Shi">Xiangli Shi</name></author><author><name sortKey="Li, Yunfeng" sort="Li, Yunfeng" uniqKey="Li Y" first="Yunfeng" last="Li">Yunfeng Li</name></author><author><name sortKey="Zhang, Qingzhu" sort="Zhang, Qingzhu" uniqKey="Zhang Q" first="Qingzhu" last="Zhang">Qingzhu Zhang</name></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">26343647</idno><idno type="pmc">4613213</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4613213</idno><idno type="RBID">PMC:4613213</idno><idno type="doi">10.3390/ijms160920449</idno><date when="2015">2015</date><idno type="wicri:Area/Pmc/Corpus">000002</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000002</idno><idno type="wicri:Area/Pmc/Curation">000002</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Curation">000002</idno><idno type="wicri:Area/Pmc/Checkpoint">000011</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Checkpoint">000011</idno><idno type="wicri:Area/Ncbi/Merge">000328</idno><idno type="wicri:Area/Ncbi/Curation">000328</idno><idno type="wicri:Area/Ncbi/Checkpoint">000328</idno><idno type="wicri:Area/Main/Merge">000243</idno><idno type="wicri:Area/Main/Curation">000247</idno><idno type="wicri:Area/Main/Exploration">000247</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Mechanistic and Kinetic Studies on the Homogeneous Gas-Phase Formation of PCTA/DTs from 2,4-Dichlorothiophenol and 2,4,6-Trichlorothiophenol</title><author><name sortKey="Xu, Fei" sort="Xu, Fei" uniqKey="Xu F" first="Fei" last="Xu">Fei Xu</name></author><author><name sortKey="Shi, Xiangli" sort="Shi, Xiangli" uniqKey="Shi X" first="Xiangli" last="Shi">Xiangli Shi</name></author><author><name sortKey="Li, Yunfeng" sort="Li, Yunfeng" uniqKey="Li Y" first="Yunfeng" last="Li">Yunfeng Li</name></author><author><name sortKey="Zhang, Qingzhu" sort="Zhang, Qingzhu" uniqKey="Zhang Q" first="Qingzhu" last="Zhang">Qingzhu Zhang</name></author></analytic><series><title level="j">International Journal of Molecular Sciences</title><idno type="eISSN">1422-0067</idno><imprint><date when="2015">2015</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>Polychlorinated thianthrene/dibenzothiophenes (PCTA/DTs) are sulfur analogues compounds to polychlorinated dibenzo-p-dioxin/dibenzofurans (PCDD/Fs). Chlorothiophenols (CTPs) are key precursors to form PCTA/DTs. 2,4-DCTP has the minimum number of Cl atoms to form 2,4,6,8-tetrachlorinated dibenzothiophenes (2,4,6,8-TeCDT), which is the most important and widely detected of the PCDTs. In this paper, quantum chemical calculations were carried out to investigate the homogeneous gas-phase formation of PCTA/DTs from 2,4-DCTP and 2,4,6-TCTP precursors at the MPWB1K/6-311+G(3df,2p)//MPWB1K/6-31+G(d,p) level. Several energetically feasible pathways were revealed to compare the formation potential of PCTA/DT products. The rate constants of the crucial elementary reactions were evaluated by the canonical variational transition-state (CVT) theory with the small curvature tunneling (SCT) correction over a wide temperature range of 600–1200 K. This study shows that pathways that ended with elimination of Cl step were dominant over pathways ended with elimination of the H step. The water molecule has a negative catalytic effect on the H-shift step and hinders the formation of PCDTs from 2,4-DCTP. This study, together with works already published from our group, clearly illustrates an increased propensity for the dioxin formation from CTPs over the analogous CPs.</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct><analytic><author><name sortKey="Wang, Y" uniqKey="Wang Y">Y. Wang</name></author><author><name sortKey="Zeng, X L" uniqKey="Zeng X">X.L. Zeng</name></author><author><name sortKey="Chen, H J" uniqKey="Chen H">H.J. Chen</name></author><author><name sortKey="Wang, H J" uniqKey="Wang H">H.J. Wang</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Wang, Y" uniqKey="Wang Y">Y. Wang</name></author><author><name sortKey="Zeng, X L" uniqKey="Zeng X">X.L. Zeng</name></author><author><name sortKey="Chen, H J" uniqKey="Chen H">H.J. Chen</name></author><author><name sortKey="Wang, H J" uniqKey="Wang H">H.J. Wang</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Chen, S D" uniqKey="Chen S">S.D. Chen</name></author><author><name sortKey="Liu, H X" uniqKey="Liu H">H.X. Liu</name></author><author><name sortKey="Wang, Z Y" uniqKey="Wang Z">Z.Y. Wang</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Nakai, S" uniqKey="Nakai S">S. Nakai</name></author><author><name sortKey="Kishita, S" uniqKey="Kishita S">S. Kishita</name></author><author><name sortKey="Nomura, Y" uniqKey="Nomura Y">Y. Nomura</name></author><author><name sortKey="Hosomi, M" uniqKey="Hosomi M">M. Hosomi</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Sinkkonen, S" uniqKey="Sinkkonen S">S. Sinkkonen</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Puzyn, T" uniqKey="Puzyn T">T. Puzyn</name></author><author><name sortKey="Rostkowski, P" uniqKey="Rostkowski P">P. Rostkowski</name></author><author><name sortKey="Swieczkowski, A" uniqKey="Swieczkowski A">A. Swieczkowski</name></author><author><name sortKey="Jeudrusiak, A" uniqKey="Jeudrusiak A">A. Jeudrusiak</name></author><author><name sortKey="Falandysz, J" uniqKey="Falandysz J">J. Falandysz</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Kopponen, P" uniqKey="Kopponen P">P. Kopponen</name></author><author><name sortKey="Sinkkonen, S" uniqKey="Sinkkonen S">S. Sinkkonen</name></author><author><name sortKey="Poso, A" uniqKey="Poso A">A. Poso</name></author><author><name sortKey="Gynther, J" uniqKey="Gynther J">J. Gynther</name></author><author><name sortKey="Karenlampi, S" uniqKey="Karenlampi S">S. Karenlampi</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Weber, R" uniqKey="Weber R">R. Weber</name></author><author><name sortKey="Hagenmaler, H" uniqKey="Hagenmaler H">H. Hagenmaler</name></author><author><name sortKey="Schrenk, D" uniqKey="Schrenk D">D. Schrenk</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Nakai, S" uniqKey="Nakai S">S. Nakai</name></author><author><name sortKey="Nomura, Y" uniqKey="Nomura Y">Y. Nomura</name></author><author><name sortKey="Hosomi, M" uniqKey="Hosomi M">M. Hosomi</name></author><author><name sortKey="Espino, M P" uniqKey="Espino M">M.P. Espino</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Buser, H R" uniqKey="Buser H">H.R. Buser</name></author><author><name sortKey="Rappe, C" uniqKey="Rappe C">C. Rappe</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Sinkkonen, S" uniqKey="Sinkkonen S">S. Sinkkonen</name></author><author><name sortKey="Vattulainen, A" uniqKey="Vattulainen A">A. Vattulainen</name></author><author><name sortKey="Aittola, J P" uniqKey="Aittola J">J.P. Aittola</name></author><author><name sortKey="Paasivirta, J" uniqKey="Paasivirta J">J. Paasivirta</name></author><author><name sortKey="Tarhanen, J" uniqKey="Tarhanen J">J. Tarhanen</name></author><author><name sortKey="Lahtipera, M" uniqKey="Lahtipera M">M. Lahtipera</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Rappe, C" uniqKey="Rappe C">C. Rappe</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Evans, C S" uniqKey="Evans C">C.S. Evans</name></author><author><name sortKey="Dellinger, B" uniqKey="Dellinger B">B. Dellinger</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Evans, C S" uniqKey="Evans C">C.S. Evans</name></author><author><name sortKey="Dellinger, B" uniqKey="Dellinger B">B. Dellinger</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Ryu, J Y" uniqKey="Ryu J">J.Y. Ryu</name></author><author><name sortKey="Mulholland, J A" uniqKey="Mulholland J">J.A. Mulholland</name></author><author><name sortKey="Kim, D H" uniqKey="Kim D">D.H. Kim</name></author><author><name sortKey="Takeuchi, M" uniqKey="Takeuchi M">M. Takeuchi</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Ryu, J Y" uniqKey="Ryu J">J.Y. Ryu</name></author><author><name sortKey="Mulholland, J A" uniqKey="Mulholland J">J.A. Mulholland</name></author><author><name sortKey="Oh, J E" uniqKey="Oh J">J.E. Oh</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Mulholland, J A" uniqKey="Mulholland J">J.A. Mulholland</name></author><author><name sortKey="Akki, U" uniqKey="Akki U">U. Akki</name></author><author><name sortKey="Yang, Y" uniqKey="Yang Y">Y. Yang</name></author><author><name sortKey="Ryu, J Y" uniqKey="Ryu J">J.Y. Ryu</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Altarawneh, M" uniqKey="Altarawneh M">M. Altarawneh</name></author><author><name sortKey="Dlugogorski, B Z" uniqKey="Dlugogorski B">B.Z. Dlugogorski</name></author><author><name sortKey="Kennedy, E M" uniqKey="Kennedy E">E.M. Kennedy</name></author><author><name sortKey="Mackie, J C" uniqKey="Mackie J">J.C. Mackie</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Parette, R" uniqKey="Parette R">R. Parette</name></author><author><name sortKey="Pearson, W N" uniqKey="Pearson W">W.N. Pearson</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Dar, T" uniqKey="Dar T">T. Dar</name></author><author><name sortKey="Altarawneh, M" uniqKey="Altarawneh M">M. Altarawneh</name></author><author><name sortKey="Dlugogorski, B Z" uniqKey="Dlugogorski B">B.Z. Dlugogorski</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Dar, T" uniqKey="Dar T">T. Dar</name></author><author><name sortKey="Altarawneh, M" uniqKey="Altarawneh M">M. Altarawneh</name></author><author><name sortKey="Dlugogorski, B Z" uniqKey="Dlugogorski B">B.Z. Dlugogorski</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Navarro, R" uniqKey="Navarro R">R. Navarro</name></author><author><name sortKey="Bierbrauer, K" uniqKey="Bierbrauer K">K. Bierbrauer</name></author><author><name sortKey="Mijangos, C" uniqKey="Mijangos C">C. Mijangos</name></author><author><name sortKey="Goiti, E" uniqKey="Goiti E">E. Goiti</name></author><author><name sortKey="Reinecke, H" uniqKey="Reinecke H">H. Reinecke</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Shi, J Q" uniqKey="Shi J">J.Q. Shi</name></author><author><name sortKey="Cheng, J" uniqKey="Cheng J">J. Cheng</name></author><author><name sortKey="Wanga, F Y" uniqKey="Wanga F">F.Y. Wanga</name></author><author><name sortKey="Flamm, A" uniqKey="Flamm A">A. Flamm</name></author><author><name sortKey="Wang, Z Y" uniqKey="Wang Z">Z.Y. Wang</name></author><author><name sortKey="Yang, X" uniqKey="Yang X">X. Yang</name></author><author><name sortKey="Gao, S X" uniqKey="Gao S">S.X. Gao</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Ohashi, Y" uniqKey="Ohashi Y">Y. Ohashi</name></author><author><name sortKey="Yamada, K" uniqKey="Yamada K">K. Yamada</name></author><author><name sortKey="Takemoto, I" uniqKey="Takemoto I">I. Takemoto</name></author><author><name sortKey="Mizutani, T" uniqKey="Mizutani T">T. Mizutani</name></author><author><name sortKey="Saeki, K" uniqKey="Saeki K">K. Saeki</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Sinkkonen, S" uniqKey="Sinkkonen S">S. Sinkkonen</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Czerwinski, J" uniqKey="Czerwinski J">J. Czerwinski</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Buser, H R" uniqKey="Buser H">H.R. Buser</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Zhang, Q Z" uniqKey="Zhang Q">Q.Z. Zhang</name></author><author><name sortKey="Li, S Q" uniqKey="Li S">S.Q. Li</name></author><author><name sortKey="Qu, X H" uniqKey="Qu X">X.H. Qu</name></author><author><name sortKey="Shi, X Y" uniqKey="Shi X">X.Y. Shi</name></author><author><name sortKey="Wang, W W" uniqKey="Wang W">W.W. Wang</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Qu, X H" uniqKey="Qu X">X.H. Qu</name></author><author><name sortKey="Wang, H" uniqKey="Wang H">H. Wang</name></author><author><name sortKey="Zhang, Q Z" uniqKey="Zhang Q">Q.Z. Zhang</name></author><author><name sortKey="Shi, X Y" uniqKey="Shi X">X.Y. Shi</name></author><author><name sortKey="Xu, F" uniqKey="Xu F">F. Xu</name></author><author><name sortKey="Wang, W X" uniqKey="Wang W">W.X. Wang</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Zhang, Q Z" uniqKey="Zhang Q">Q.Z. Zhang</name></author><author><name sortKey="Yu, W N" uniqKey="Yu W">W.N. Yu</name></author><author><name sortKey="Zhang, R X" uniqKey="Zhang R">R.X. Zhang</name></author><author><name sortKey="Zhou, Q" uniqKey="Zhou Q">Q. Zhou</name></author><author><name sortKey="Gao, R" uniqKey="Gao R">R. Gao</name></author><author><name sortKey="Wang, W X" uniqKey="Wang W">W.X. Wang</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Sinkkonen, S" uniqKey="Sinkkonen S">S. Sinkkonen</name></author><author><name sortKey="Paasivirta, J" uniqKey="Paasivirta J">J. Paasivirta</name></author><author><name sortKey="Koistinen, J" uniqKey="Koistinen J">J. Koistinen</name></author><author><name sortKey="Tarhanen, J" uniqKey="Tarhanen J">J. Tarhanen</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Sinkkonen, S" uniqKey="Sinkkonen S">S. Sinkkonen</name></author><author><name sortKey="Kolehmainen, E" uniqKey="Kolehmainen E">E. Kolehmainen</name></author><author><name sortKey="Koistinen, J" uniqKey="Koistinen J">J. Koistinen</name></author><author><name sortKey="Lahtipersia, M" uniqKey="Lahtipersia M">M. LahtiperSia</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Pruell, R J" uniqKey="Pruell R">R.J. Pruell</name></author><author><name sortKey="Taplin, B K" uniqKey="Taplin B">B.K. Taplin</name></author><author><name sortKey="Mcgovern, D G" uniqKey="Mcgovern D">D.G. McGovern</name></author><author><name sortKey="Mckinney, R" uniqKey="Mckinney R">R. McKinney</name></author><author><name sortKey="Norton, S B" uniqKey="Norton S">S.B. Norton</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Pruell, R J" uniqKey="Pruell R">R.J. Pruell</name></author><author><name sortKey="Rubinstein, N I" uniqKey="Rubinstein N">N.I. Rubinstein</name></author><author><name sortKey="Taplin, B K" uniqKey="Taplin B">B.K. Taplin</name></author><author><name sortKey="Livolsi, J A" uniqKey="Livolsi J">J.A. LiVolsi</name></author><author><name sortKey="Bowen, R D" uniqKey="Bowen R">R.D. Bowen</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Huntley, S L" uniqKey="Huntley S">S.L. Huntley</name></author><author><name sortKey="Wenningt, R J" uniqKey="Wenningt R">R.J. Wenningt</name></author><author><name sortKey="Paustenbach, D J" uniqKey="Paustenbach D">D.J. Paustenbach</name></author><author><name sortKey="Wong, A S" uniqKey="Wong A">A.S. Wong</name></author><author><name sortKey="Luksemburg, W J" uniqKey="Luksemburg W">W.J. Luksemburg</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Zhang, R" uniqKey="Zhang R">R. Zhang</name></author><author><name sortKey="Suh, I" uniqKey="Suh I">I. Suh</name></author><author><name sortKey="Zhao, J" uniqKey="Zhao J">J. Zhao</name></author><author><name sortKey="Zhang, D" uniqKey="Zhang D">D. Zhang</name></author><author><name sortKey="Fortner, E C" uniqKey="Fortner E">E.C. Fortner</name></author><author><name sortKey="Tie, X" uniqKey="Tie X">X. Tie</name></author><author><name sortKey="Molina, L T" uniqKey="Molina L">L.T. Molina</name></author><author><name sortKey="Molina, M J" uniqKey="Molina M">M.J. Molina</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Zhang, R" uniqKey="Zhang R">R. Zhang</name></author><author><name sortKey="Khalizov, A" uniqKey="Khalizov A">A. Khalizov</name></author><author><name sortKey="Wang, L" uniqKey="Wang L">L. Wang</name></author><author><name sortKey="Hu, M" uniqKey="Hu M">M. Hu</name></author><author><name sortKey="Xu, W" uniqKey="Xu W">W. Xu</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Zhang, Q Z" uniqKey="Zhang Q">Q.Z. Zhang</name></author><author><name sortKey="Gao, R" uniqKey="Gao R">R. Gao</name></author><author><name sortKey="Xu, F" uniqKey="Xu F">F. Xu</name></author><author><name sortKey="Zhou, Q" uniqKey="Zhou Q">Q. Zhou</name></author><author><name sortKey="Jiang, G B" uniqKey="Jiang G">G.B. Jiang</name></author><author><name sortKey="Wang, T" uniqKey="Wang T">T. Wang</name></author><author><name sortKey="Chen, J M" uniqKey="Chen J">J.M. Chen</name></author><author><name sortKey="Hu, J T" uniqKey="Hu J">J.T. Hu</name></author><author><name sortKey="Jiang, W" uniqKey="Jiang W">W. Jiang</name></author><author><name sortKey="Wang, W W" uniqKey="Wang W">W.W. Wang</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Xu, F" uniqKey="Xu F">F. Xu</name></author><author><name sortKey="Shi, X L" uniqKey="Shi X">X.L. Shi</name></author><author><name sortKey="Zhang, Q Z" uniqKey="Zhang Q">Q.Z. Zhang</name></author><author><name sortKey="Wang, W X" uniqKey="Wang W">W.X. Wang</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Shi, X L" uniqKey="Shi X">X.L. Shi</name></author><author><name sortKey="Yu, W N" uniqKey="Yu W">W.N. Yu</name></author><author><name sortKey="Xu, F" uniqKey="Xu F">F. Xu</name></author><author><name sortKey="Zhang, Q Z" uniqKey="Zhang Q">Q.Z. Zhang</name></author><author><name sortKey="Hu, J T" uniqKey="Hu J">J.T. Hu</name></author><author><name sortKey="Wang, W X" uniqKey="Wang W">W.X. Wang</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Baldridge, M S" uniqKey="Baldridge M">M.S. Baldridge</name></author><author><name sortKey="Gordon, R" uniqKey="Gordon R">R. Gordon</name></author><author><name sortKey="Steckler, R" uniqKey="Steckler R">R. Steckler</name></author><author><name sortKey="Truhlar, D G" uniqKey="Truhlar D">D.G. Truhlar</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Gonzalez Lafont, A" uniqKey="Gonzalez Lafont A">A. Gonzalez-Lafont</name></author><author><name sortKey="Truong, T N" uniqKey="Truong T">T.N. Truong</name></author><author><name sortKey="Truhlar, D G" uniqKey="Truhlar D">D.G. Truhlar</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Garrett, B C" uniqKey="Garrett B">B.C. Garrett</name></author><author><name sortKey="Truhlar, D G" uniqKey="Truhlar D">D.G. Truhlar</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Fernandez Ramos, A" uniqKey="Fernandez Ramos A">A. Fernandez-Ramos</name></author><author><name sortKey="Ellingson, B A" uniqKey="Ellingson B">B.A. Ellingson</name></author><author><name sortKey="Garret, B C" uniqKey="Garret B">B.C. Garret</name></author><author><name sortKey="Truhlar, D G" uniqKey="Truhlar D">D.G. Truhlar</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Zhang, Q Z" uniqKey="Zhang Q">Q.Z. Zhang</name></author><author><name sortKey="Qu, X H" uniqKey="Qu X">X.H. Qu</name></author><author><name sortKey="Xu, F" uniqKey="Xu F">F. Xu</name></author><author><name sortKey="Shi, X Y" uniqKey="Shi X">X.Y. Shi</name></author><author><name sortKey="Wang, W X" uniqKey="Wang W">W.X. Wang</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Xu, F" uniqKey="Xu F">F. Xu</name></author><author><name sortKey="Wang, H" uniqKey="Wang H">H. Wang</name></author><author><name sortKey="Zhang, Q Z" uniqKey="Zhang Q">Q.Z. Zhang</name></author><author><name sortKey="Zhang, R X" uniqKey="Zhang R">R.X. Zhang</name></author><author><name sortKey="Qu, X H" uniqKey="Qu X">X.H. Qu</name></author><author><name sortKey="Wang, W X" uniqKey="Wang W">W.X. Wang</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Frisch, M J" uniqKey="Frisch M">M.J. Frisch</name></author><author><name sortKey="Trucks, G W" uniqKey="Trucks G">G.W. Trucks</name></author><author><name sortKey="Schlegel, H B" uniqKey="Schlegel H">H.B. Schlegel</name></author><author><name sortKey="Scuseria, G E" uniqKey="Scuseria G">G.E. Scuseria</name></author><author><name sortKey="Robb, M A" uniqKey="Robb M">M.A. Robb</name></author><author><name sortKey="Cheeseman, J R" uniqKey="Cheeseman J">J.R. Cheeseman</name></author><author><name sortKey="Scalmani, G" uniqKey="Scalmani G">G. Scalmani</name></author><author><name sortKey="Barone, V" uniqKey="Barone V">V. Barone</name></author><author><name sortKey="Mennucci, B" uniqKey="Mennucci B">B. Mennucci</name></author><author><name sortKey="Petersson, G A" uniqKey="Petersson G">G.A. Petersson</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Zhao, Y" uniqKey="Zhao Y">Y. Zhao</name></author><author><name sortKey="Truhlar, D G" uniqKey="Truhlar D">D.G. Truhlar</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Fukui, K" uniqKey="Fukui K">K. Fukui</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Corchado, J C" uniqKey="Corchado J">J.C. Corchado</name></author><author><name sortKey="Chuang, Y Y" uniqKey="Chuang Y">Y.Y. Chuang</name></author><author><name sortKey="Fast, P L" uniqKey="Fast P">P.L. Fast</name></author><author><name sortKey="Villa, J" uniqKey="Villa J">J. Villa</name></author><author><name sortKey="Hu, W P" uniqKey="Hu W">W.P. Hu</name></author><author><name sortKey="Liu, Y P" uniqKey="Liu Y">Y.P. Liu</name></author><author><name sortKey="Lynch, G C" uniqKey="Lynch G">G.C. Lynch</name></author><author><name sortKey="Nguyen, K A" uniqKey="Nguyen K">K.A. Nguyen</name></author><author><name sortKey="Jackels, C F" uniqKey="Jackels C">C.F. Jackels</name></author><author><name sortKey="Melissas, V S" uniqKey="Melissas V">V.S. Melissas</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Larson, N W" uniqKey="Larson N">N.W. Larson</name></author><author><name sortKey="Nicolaisen, F M" uniqKey="Nicolaisen F">F.M. Nicolaisen</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Nyquist, R A" uniqKey="Nyquist R">R.A. Nyquist</name></author><author><name sortKey="Evans, J C" uniqKey="Evans J">J.C. Evans</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Xu, H" uniqKey="Xu H">H. Xu</name></author><author><name sortKey="Han, Z" uniqKey="Han Z">Z. Han</name></author><author><name sortKey="Zhang, D J" uniqKey="Zhang D">D.J. Zhang</name></author><author><name sortKey="Liu, C B" uniqKey="Liu C">C.B. Liu</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Lee, S Y" uniqKey="Lee S">S.Y. Lee</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Johnson, R D" uniqKey="Johnson R">R.D. Johnson</name></author></analytic></biblStruct></listBibl></div1></back></TEI><affiliations><list></list><tree><noCountry><name sortKey="Li, Yunfeng" sort="Li, Yunfeng" uniqKey="Li Y" first="Yunfeng" last="Li">Yunfeng Li</name><name sortKey="Shi, Xiangli" sort="Shi, Xiangli" uniqKey="Shi X" first="Xiangli" last="Shi">Xiangli Shi</name><name sortKey="Xu, Fei" sort="Xu, Fei" uniqKey="Xu F" first="Fei" last="Xu">Fei Xu</name><name sortKey="Zhang, Qingzhu" sort="Zhang, Qingzhu" uniqKey="Zhang Q" first="Qingzhu" last="Zhang">Qingzhu Zhang</name></noCountry></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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