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 shu

Theoretical Study of Gas-Phase Reaction of YS⁺ (¹Σ⁺, ³Φ) with COS: YS⁺+COS→YS₂⁺+CO

1.
1. School of Chemical Science and Technology, Yunnan University, Kunming 650091, P. R. China;
2. Faculty of Science, Kunming University of Science and Technology, Kunming 650093, P. R. China;
3. Yunnan University of Traditional Chinese Medicine, Kunming 650091, P. R. China

Received Date: 7 February 2012
Available Online: 24 May 2012
Fund Project: 国家自然科学基金(30930074)资助项目 (30930074)

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.
- Yttrium sulfide cation,
- COS,
- Reaction mechanism,
- B3LYP
1. [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]
  (2) Bhadure, M.; Mitchell, P. C. H. J. Catal. 1982, 77, 132. doi: 10.1016/0021-9517(82)90153-1
3. [3]
  (3) Clemmer, D. E.; Sunderlin, L. S.; Armentrout, P. B. J. Phys. Chem. 1990, 94, 208. doi: 10.1021/j100364a034
4. [4]
  (4) Schults, R. H.; Elkind, J. L.; Armentrout, P. B. J. Am. Chem. Soc. 1988, 110, 411. doi: 10.1021/ja00210a017
5. [5]
  (5) Armentrout, P. B. Annu. Rev. Phys. Chem. 1990, 41, 313. doi: 10.1146/annurev.pc.41.100190.001525
6. [6]
  (6) Castleman, A.W.; Keesee, R. G. Chem. Rev. 1986, 86, 589. doi: 10.1021/cr00073a005
7. [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]
  (8) Kretzschmar, I.; Schröder, D.; Schwarz, H.; Armentrout, P. B.Int. J. Mass Spectrometry 2006, 249/250, 263.
9. [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]
  (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]
  (11) Kretzschmar, I.; Schröder, D.; Schwarz, H.; Armentrout, P. B.Int. J. Mass Spectrometry 2003, 228, 439.
12. [12]
  (12) Armentrout, P. B.; Kretzschmar, I. J. Phys. Chem. A 2009, 113 (41), 10955. doi: 10.1021/jp907253r
13. [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]
  (14) Flemmig, B.; Kretzschmar, I.; Friend, C. M.; Hoffmann, R.J. Phys. Chem. A 2004, 108 (15), 2972. doi: 10.1021/jp0369701
15. [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]
  (16) Villarroel, O. J.; Laboren, I. E.; Bellert, D. J. J. Phys. Chem. A2012, 116 (12), 3081. doi: 10.1021/jp2047135
17. [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]
  (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]
  (19) Yang, X.; Yu, S.; Li, T.; Yao, L.; Hu, D.; Xie, X. J. Mol. Struct. -Theochem 2009, 901 (1/3), 34.
20. [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]
  (21) Xie, X.; Gao, S.; Xu, J. J. Mol. Struct. -Theochem 2005, 715 (1/3), 65.
22. [22]
  (22) Yu, S.; Li, T.; Yao, L.; Yang, X.; Xie, X. J. Mol. Struct. - Theochem 2009, 901 (1/3), 249.
23. [23]
  (23) udbout, N.; Salahub, D. R.; Andzelm, J.;Wimmer, E. Can. J. Chem. 1992, 70, 560. doi: 10.1139/v92-079
24. [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]
  (25) Niu, S.; Hall, M. B. Chem. Rev. 2000, 100, 353. doi: 10.1021/cr980404y
26. [26]
  (26) Read, A. E.; Curtiss, L. A.;Weinhold, F. Chem. Rev. 1988, 88,899. doi: 10.1021/cr00088a005
27. [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]
  (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. [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. [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. [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. [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. [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. [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. [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. [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. [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. [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. [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. [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. [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. [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. [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. [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. [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. [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. [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

Get Citation

PDF

XML

Metrics

PDF Downloads(614)
Abstract views(2205)
HTML views(51)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Theoretical Study of Gas-Phase Reaction of YS+ (1Σ+, 3Φ) with COS: YS++COS→YS2++CO

Metrics

通讯作者: 陈斌, bchen63@163.com

Theoretical Study of Gas-Phase Reaction of YS⁺ (¹Σ⁺, ³Φ) with COS: YS⁺+COS→YS₂⁺+CO