Citation:
YANG Shu, YANG Xiao-Mei, XIE Xiao-Guang. Theoretical Study of Gas-Phase Reaction of YS+ (1Σ+, 3Φ) with COS: YS++COS→YS2++CO[J]. Acta Physico-Chimica Sinica,
;2012, 28(08): 1892-1898.
doi:
10.3866/PKU.WHXB201205241
-
The gas-phase reactions of YS+ (1Σ+, 3Φ) with an S-transfer reagent (COS), YS++COS→YS2++CO, were studied using density functional theory at the B3LYP/6-311+G* level. Four parallel reaction pathways were identified on both the ground- and excited-state surfaces. The mechanisms and the geometrical change trends on the different surfaces are quite different, except in the case of one reaction channel. The experimentally observed endothermic feature of the formation of YS2+ can be attributed to three reaction paths, A, B, and C, with calculation barriers of 28.3, 140.5, and 120.2 kJ mol-1, respectively, on the ground singlet surface. Our calculation results show that the title reactions have no two-state reactivity and the exothermic feature of the YS2+ cross-section observed in the experiments is attributed to reaction of the residual excited-state of YS+ in the reactants.
-
Keywords:
-
Yttrium sulfide cation
, - COS,
- Reaction mechanism,
- B3LYP
-
-
-
-
[1]
(1) Stiefel, E. I.; Matsmoto, K. Transition Metal Sulfur Chemistry, ACS Symposium Series 653, 1st ed.; American ChemicalSociety:Washington DC, 1996; pp 2-38.
-
[2]
(2) Bhadure, M.; Mitchell, P. C. H. J. Catal. 1982, 77, 132. doi: 10.1016/0021-9517(82)90153-1
-
[3]
(3) Clemmer, D. E.; Sunderlin, L. S.; Armentrout, P. B. J. Phys. Chem. 1990, 94, 208. doi: 10.1021/j100364a034
-
[4]
(4) Schults, R. H.; Elkind, J. L.; Armentrout, P. B. J. Am. Chem. Soc. 1988, 110, 411. doi: 10.1021/ja00210a017
-
[5]
(5) Armentrout, P. B. Annu. Rev. Phys. Chem. 1990, 41, 313. doi: 10.1146/annurev.pc.41.100190.001525
-
[6]
(6) Castleman, A.W.; Keesee, R. G. Chem. Rev. 1986, 86, 589. doi: 10.1021/cr00073a005
-
[7]
(7) Kretzschmar, I.; Schröder, D.; Schwarz, H.; Rue, C.; Armentrout,P. B. J. Phys. Chem. A 2000, 104 (21), 5046. doi: 10.1021/jp994228o
-
[8]
(8) Kretzschmar, I.; Schröder, D.; Schwarz, H.; Armentrout, P. B.Int. J. Mass Spectrometry 2006, 249/250, 263.
-
[9]
(9) Kretzschmar, I.; Fiedler, A.; Harvey, J. N.; Schröder, D.;Schwarz, H. J. Phys. Chem. A 1997, 101 (35), 6252. doi: 10.1021/jp971941+
-
[10]
(10) Kretzschmar, I.; Schröder, D.; Schwarz, H.; Rue, C.;Armentrout, P. B. J. Phys. Chem. A 1998, 102 (49), 10060. doi: 10.1021/jp982199w
-
[11]
(11) Kretzschmar, I.; Schröder, D.; Schwarz, H.; Armentrout, P. B.Int. J. Mass Spectrometry 2003, 228, 439.
-
[12]
(12) Armentrout, P. B.; Kretzschmar, I. J. Phys. Chem. A 2009, 113 (41), 10955. doi: 10.1021/jp907253r
-
[13]
(13) Rue, C.; Armentrout, P. B.; Kretzschmar, I.; Schröder, D.;Schwarz, H. J. Phys. Chem. A 2002, 106 (42), 9788. doi: 10.1021/jp020161k
-
[14]
(14) Flemmig, B.; Kretzschmar, I.; Friend, C. M.; Hoffmann, R.J. Phys. Chem. A 2004, 108 (15), 2972. doi: 10.1021/jp0369701
-
[15]
(15) Frommer, J.; Nachtegaal, M.; Czekaj, I.;Weng, T.; Kretzschmar,R. J. Phys. Chem. A 2009, 113 (44), 12171. doi: 10.1021/jp902604p
-
[16]
(16) Villarroel, O. J.; Laboren, I. E.; Bellert, D. J. J. Phys. Chem. A2012, 116 (12), 3081. doi: 10.1021/jp2047135
-
[17]
(17) Gennari, M.; Retegan, M.; DeBeer, S.; Pécaut, J.; Neese, F.;Collomb, M.; Duboc, C. Inorg. Chem. 2011, 50 (20), 10047.doi: 10.1021/ic200899w
-
[18]
(18) Chandrasekhar, V.; Senapati, T.; Dey, A,; Das, S.; Kalisz, M.;Clérac, R. Inorg. Chem. 2012, 51 (4), 2031. doi: 10.1021/ic201463g
-
[19]
(19) Yang, X.; Yu, S.; Li, T.; Yao, L.; Hu, D.; Xie, X. J. Mol. Struct. -Theochem 2009, 901 (1/3), 34.
-
[20]
(20) Gao, S. L.; Xu, J. L.; Xie, X. G. Chem. Phys. 2005, 312, 187.doi: 10.1016/j.chemphys.2004.11.040
-
[21]
(21) Xie, X.; Gao, S.; Xu, J. J. Mol. Struct. -Theochem 2005, 715 (1/3), 65.
-
[22]
(22) Yu, S.; Li, T.; Yao, L.; Yang, X.; Xie, X. J. Mol. Struct. - Theochem 2009, 901 (1/3), 249.
-
[23]
(23) udbout, N.; Salahub, D. R.; Andzelm, J.;Wimmer, E. Can. J. Chem. 1992, 70, 560. doi: 10.1139/v92-079
-
[24]
(24) Chase, M.W.; Davies, C. A.; Downey, J. R.; Frurip, D. J.;McDonald, R. A.; Syverud, A. N. J. Phys. Chem. Ref. Data1985, 14 (Suppl. 1), 1112.
-
[25]
(25) Niu, S.; Hall, M. B. Chem. Rev. 2000, 100, 353. doi: 10.1021/cr980404y
-
[26]
(26) Read, A. E.; Curtiss, L. A.;Weinhold, F. Chem. Rev. 1988, 88,899. doi: 10.1021/cr00088a005
-
[27]
(27) Frisch, M. J.; Trucks, G.W.; Schlegel, H. B.; et al. Gaussian 03, Revision B.03; Gaussian Inc.: Pittsburgh, PA, 2003.
-
[28]
(28) Kretzschmar, I.; Schröder, D.; Schwarz, H.; Armentrout, P. B.Advances in Metal and Semi-Conductor Clusters: Metal-Ligand Bonding and Metal-Ion Solvation, 1st ed.; Elsevier: New York,2001; Vol. 5, p347.
-
[1]
-
-
-
[1]
Mingyang Men , Jinghua Wu , Gaozhan Liu , Jing Zhang , Nini Zhang , Xiayin Yao . 液相法制备硫化物固体电解质及其在全固态锂电池中的应用. Acta Physico-Chimica Sinica, 2025, 41(1): 2309019-. doi: 10.3866/PKU.WHXB202309019
-
[2]
Ronghao Zhao , Yifan Liang , Mengyao Shi , Rongxiu Zhu , Dongju Zhang . Investigation into the Mechanism and Migratory Aptitude of Typical Pinacol Rearrangement Reactions: A Research-Oriented Computational Chemistry Experiment. University Chemistry, 2024, 39(4): 305-313. doi: 10.3866/PKU.DXHX202309101
-
[3]
Wentao Lin , Wenfeng Wang , Yaofeng Yuan , Chunfa Xu . Concerted Nucleophilic Aromatic Substitution Reactions. University Chemistry, 2024, 39(6): 226-230. doi: 10.3866/PKU.DXHX202310095
-
[4]
Hongting Yan , Aili Feng , Rongxiu Zhu , Lei Liu , Dongju Zhang . Reexamination of the Iodine-Catalyzed Chlorination Reaction of Chlorobenzene Using Computational Chemistry Methods. University Chemistry, 2025, 40(3): 16-22. doi: 10.12461/PKU.DXHX202403010
-
[5]
Aili Feng , Xin Lu , Peng Liu , Dongju Zhang . Computational Chemistry Study of Acid-Catalyzed Esterification Reactions between Carboxylic Acids and Alcohols. University Chemistry, 2025, 40(3): 92-99. doi: 10.12461/PKU.DXHX202405072
-
[6]
Ling Fan , Meili Pang , Yeyun Zhang , Yanmei Wang , Zhenfeng Shang . Quantum Chemistry Calculation Research on the Diels-Alder Reaction of Anthracene and Maleic Anhydride: Introduction to a Computational Chemistry Experiment. University Chemistry, 2024, 39(4): 133-139. doi: 10.3866/PKU.DXHX202309024
-
[7]
Jiabo Huang , Quanxin Li , Zhongyan Cao , Li Dang , Shaofei Ni . Elucidating the Mechanism of Beckmann Rearrangement Reaction Using Quantum Chemical Calculations. University Chemistry, 2025, 40(3): 153-159. doi: 10.12461/PKU.DXHX202405172
-
[8]
Peng YUE , Liyao SHI , Jinglei CUI , Huirong ZHANG , Yanxia GUO . Effects of Ce and Mn promoters on the selective oxidation of ammonia over V2O5/TiO2 catalyst. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 293-307. doi: 10.11862/CJIC.20240210
-
[9]
Qian Huang , Zhaowei Li , Jianing Zhao , Ao Yu . Quantum Chemical Calculations Reveal the Details Below the Experimental Phenomenon. University Chemistry, 2024, 39(3): 395-400. doi: 10.3866/PKU.DXHX202309018
-
[10]
Yong Wang , Yingying Zhao , Boshun Wan . Analysis of Organic Questions in the 37th Chinese Chemistry Olympiad (Preliminary). University Chemistry, 2024, 39(11): 406-416. doi: 10.12461/PKU.DXHX202403009
-
[11]
Zihan Lin , Wanzhen Lin , Fa-Jie Chen . Electrochemical Modifications of Native Peptides. University Chemistry, 2025, 40(3): 318-327. doi: 10.12461/PKU.DXHX202406089
-
[12]
Haojie Duan , Hejingying Niu , Lina Gan , Xiaodi Duan , Shuo Shi , Li Li . Reinterpret the heterogeneous reaction of α-Fe2O3 and NO2 with 2D-COS: The role of SDS, UV and SO2. Chinese Chemical Letters, 2024, 35(6): 109038-. doi: 10.1016/j.cclet.2023.109038
-
[13]
Tianlong Zhang , Rongling Zhang , Hongsheng Tang , Yan Li , Hua Li . Online Monitoring and Mechanistic Analysis of 3,5-diamino-1,2,4-triazole (DAT) Synthesis via Raman Spectroscopy: A Recommendation for a Comprehensive Instrumental Analysis Experiment. University Chemistry, 2024, 39(6): 303-311. doi: 10.3866/PKU.DXHX202312006
-
[14]
Heng Zhang . Determination of All Rate Constants in the Enzyme Catalyzed Reactions Based on Michaelis-Menten Mechanism. University Chemistry, 2024, 39(4): 395-400. doi: 10.3866/PKU.DXHX202310047
-
[15]
Weina Wang , Lixia Feng , Fengyi Liu , Wenliang Wang . Computational Chemistry Experiments in Facilitating the Study of Organic Reaction Mechanism: A Case Study of Electrophilic Addition of HCl to Asymmetric Alkenes. University Chemistry, 2025, 40(3): 206-214. doi: 10.12461/PKU.DXHX202407022
-
[16]
Yingchun ZHANG , Yiwei SHI , Ruijie YANG , Xin WANG , Zhiguo SONG , Min WANG . Dual ligands manganese complexes based on benzene sulfonic acid and 2, 2′-bipyridine: Structure and catalytic properties and mechanism in Mannich reaction. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1501-1510. doi: 10.11862/CJIC.20240078
-
[17]
Lina Guo , Ruizhe Li , Chuang Sun , Xiaoli Luo , Yiqiu Shi , Hong Yuan , Shuxin Ouyang , Tierui Zhang . 层状双金属氢氧化物的层间阴离子对衍生的Ni-Al2O3催化剂光热催化CO2甲烷化反应的影响. Acta Physico-Chimica Sinica, 2025, 41(1): 2309002-. doi: 10.3866/PKU.WHXB202309002
-
[18]
Feiya Cao , Qixin Wang , Pu Li , Zhirong Xing , Ziyu Song , Heng Zhang , Zhibin Zhou , Wenfang Feng . Magnesium-Ion Conducting Electrolyte Based on Grignard Reaction: Synthesis and Properties. University Chemistry, 2024, 39(3): 359-368. doi: 10.3866/PKU.DXHX202308094
-
[19]
Zhen Liu , Zhi-Yuan Ren , Chen Yang , Xiangyi Shao , Li Chen , Xin Li . Asymmetric alkenylation reaction of benzoxazinones with diarylethylenes catalyzed by B(C6F5)3/chiral phosphoric acid. Chinese Chemical Letters, 2024, 35(5): 108939-. doi: 10.1016/j.cclet.2023.108939
-
[20]
Yuan CONG , Yunhao WANG , Wanping LI , Zhicheng ZHANG , Shuo LIU , Huiyuan GUO , Hongyu YUAN , Zhiping ZHOU . Construction and photocatalytic properties toward rhodamine B of CdS/Fe3O4 heterojunction. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2241-2249. doi: 10.11862/CJIC.20240219
-
[1]
Metrics
- PDF Downloads(614)
- Abstract views(2201)
- HTML views(51)