Structures, relative stability and dissociation of [Si,N,C,O]^(2+) isomers 被引量：2

Structures, relative stability and dissociation of [Si,N,C,O]^(2+) isomers

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摘要 Fifteen isomers of [Si,N,C,O]2+ system are obtained at UB3LYP/6-311G(d) and UCCSD(T)/6-311+G(2df) (single-point) levels. The analyses are made for predicting the structures of optimized isomers, while ionic fragments with lower energies are suggested. The calculated results indicate that linear isomer SiNCO2+(∏) is thermodynamically the most stable species in [Si,N,C,O]2+ system, followed by linear SiOCN2+ (∏), SiCNO2+ (∏), and SiC(NO) (2A″ ) with NCO three-membered ring. The order of stability of several kinetically stable isomers is SiNCO2 ＞ SiCNO2+ (NO)＞SiOCN2+ ＞ SiC(NO)2+＞OSiNC2+ (∏). The obtained results by analyzing the isomerizations and ionic fragment patterns show that the signal peaks of [Si,N,C,O]2+ are attributed to the contribution of linear SiNCO2+ species, which is metastable and can dissociate to the ionic fragments in the mass spectrometry experiments. Fifteen isomers of [Si,N,C,O]2+ system are obtained at UB3LYP/6-311G(d) and UCCSD(T)/6-311+G(2df) (single-point) levels. The analyses are made for predicting the structures of optimized isomers, while ionic fragments with lower energies are suggested. The calculated results indicate that linear isomer SiNCO2+(2Π) is thermodynamically the most stable species in [Si,N,C,O]2+ system, followed by linear SiOCN2+ (2Π), SiCNO2+ (2Π), and SiC(NO) (2A) with NCO three-membered ring. The order of stability of several kinetically stable isomers is SiNCO2> SiCNO2+ (2Π)>SiOCN2+>SiC(NO)2+>OSiNC2+ (2Π). The obtained results by analyzing the isomerizations and ionic fragment patterns show that the signal peaks of [Si,N,C,O]2+ are attributed to the contribution of linear SiNCO2+ species, which is metastable and can dissociate to the ionic fragments in the mass spectrometry experiments.

作者池玉娟李泽生于海涛孙家钟傅宏刚

出处《Science China Chemistry》 SCIE EI CAS 2002年第6期561-569,共9页 中国科学（化学英文版）

基金 This work was supported by the National Natural Science Foundation of China(Grant Nos.20171015,20171016) Science Foundation for Excellent Youths of Heilongjiang University(2002) and the Natural Science Foundation of Heilongjiang Province(Grant No.E0

关键词 [Si N C O]2+ system isomerization stability dissociation. [Si,N,C,O]2+ system isomerization stability dissociation

分类号 O641 [理学—物理化学]

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参考文献12

1池玉娟,李泽生,于海涛,孙家钟,傅宏刚.Structures, relative stability and dissociation of [Si,N,C,O]^(2+) isomers[J].Science China Chemistry,2002,45(6):561-569. 被引量：2
2于海涛,黄旭日,池玉娟,李泽生,傅宏刚,孙家钟.Structures and stabilities of HPO_2 isomers[J].Science China Chemistry,2002,45(1):1-7. 被引量：3
3YUHT,FUHG,,CHI Y J,et al.Computational study on structures,isomerization,and dissociation of[Si,N,C,S]+isomers[].Chemical Physics Letters.2002
4S. A. Miller,H. Luo,S. J. Pachuta,R. G. Cooks.Soft-Landing of Polyatomic Ions at Fluorinated Self-Assembled Monolayer Surfaces[].Science.1997
5Bohme D K.Chemistry initiated by atomic silicon ions[].Adv Gas-Phase Ion Chem.1992
6Parisel O,Hanus M,Ellinger Y.Interstellar silicon-nitrogen chemistry.2. Spectral signatures of the SiNH^ molecular ion[].The Journal of Physical Chemistry.1996
7SRINIVAS R,,VIVEKANANDAS,SCHRODER D,et al.SiNCO+and SiNCS+and their neutral counterparts[].Chemical Physics Letters.2000
8YUHT,,DING Y H,HUANG X R,et al.Computational study on structures,isomerization and dissociation of[Si,N,C,O]+isomers[].Journal of Molecular Structure.2001
9Apeloig Y,Albrecht K.Triple bonds to silicon.Relative stabilities and energy barriers separating silanitriles and silaisonitriles. An ab initio study[].Journal of the American Chemical Society.1995
10Maier G,Glatthaar J.Silane nitrile: Matrix isolation, adduct with hydrogen[].Angewandte Chemie International Edition.1994

二级参考文献12

1池玉娟,李泽生,于海涛,孙家钟,傅宏刚.Structures, relative stability and dissociation of [Si,N,C,O]^(2+) isomers[J].Science China Chemistry,2002,45(6):561-569. 被引量：2
2于海涛,黄旭日,池玉娟,李泽生,傅宏刚,孙家钟.Structures and stabilities of HPO_2 isomers[J].Science China Chemistry,2002,45(1):1-7. 被引量：3
3YUHT,FUHG,,CHI Y J,et al.Computational study on structures,isomerization,and dissociation of[Si,N,C,S]+isomers[].Chemical Physics Letters.2002
4S. A. Miller,H. Luo,S. J. Pachuta,R. G. Cooks.Soft-Landing of Polyatomic Ions at Fluorinated Self-Assembled Monolayer Surfaces[].Science.1997
5Bohme D K.Chemistry initiated by atomic silicon ions[].Adv Gas-Phase Ion Chem.1992
6Parisel O,Hanus M,Ellinger Y.Interstellar silicon-nitrogen chemistry.2. Spectral signatures of the SiNH^ molecular ion[].The Journal of Physical Chemistry.1996
7SRINIVAS R,,VIVEKANANDAS,SCHRODER D,et al.SiNCO+and SiNCS+and their neutral counterparts[].Chemical Physics Letters.2000
8YUHT,,DING Y H,HUANG X R,et al.Computational study on structures,isomerization and dissociation of[Si,N,C,O]+isomers[].Journal of Molecular Structure.2001
9Apeloig Y,Albrecht K.Triple bonds to silicon.Relative stabilities and energy barriers separating silanitriles and silaisonitriles. An ab initio study[].Journal of the American Chemical Society.1995
10Maier G,Glatthaar J.Silane nitrile: Matrix isolation, adduct with hydrogen[].Angewandte Chemie International Edition.1994

共引文献3

1于海涛,黄旭日,李泽生,池玉娟,傅宏刚,孙家钟.Structures and stabilities of HPS_2 isomers[J].Science China Chemistry,2002,45(3):282-288. 被引量：2
2阚伟,仲华,于海涛,付宏刚,孙家钟.[C,N,N,P]体系异构体结构与稳定性[J].中国科学（B辑）,2005,35(1):70-77.
3池玉娟,于海涛,傅宏刚,黄旭日,李泽生,孙家钟.Structures and Stability of HNS_2 Isomers[J].Chinese Journal of Chemistry,2002,20(8):760-765.

同被引文献12

1KAN Wei1, YU Haitao1, LI Mingxia1, FU Honggang1,2 & SUN Jiazhong1,2 1. College of Chemistry and Chemical Engineering, Heilongjiang University, Harbin 150080, China,2. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China.Structures and stability of isomers of[Si,N,N,P]system[J].Science China Chemistry,2004,47(2):98-105. 被引量：2
2于海涛,黄旭日,池玉娟,李泽生,傅宏刚,孙家钟.Structures and stabilities of HPO_2 isomers[J].Science China Chemistry,2002,45(1):1-7. 被引量：3
3YUHT,FUHG,,CHI Y J,et al.Computational study on structures,isomerization,and dissociation of[Si,N,C,S]+isomers[].Chemical Physics Letters.2002
4S. A. Miller,H. Luo,S. J. Pachuta,R. G. Cooks.Soft-Landing of Polyatomic Ions at Fluorinated Self-Assembled Monolayer Surfaces[].Science.1997
5Bohme D K.Chemistry initiated by atomic silicon ions[].Adv Gas-Phase Ion Chem.1992
6Parisel O,Hanus M,Ellinger Y.Interstellar silicon-nitrogen chemistry.2. Spectral signatures of the SiNH^ molecular ion[].The Journal of Physical Chemistry.1996
7SRINIVAS R,,VIVEKANANDAS,SCHRODER D,et al.SiNCO+and SiNCS+and their neutral counterparts[].Chemical Physics Letters.2000
8YUHT,,DING Y H,HUANG X R,et al.Computational study on structures,isomerization and dissociation of[Si,N,C,O]+isomers[].Journal of Molecular Structure.2001
9Apeloig Y,Albrecht K.Triple bonds to silicon.Relative stabilities and energy barriers separating silanitriles and silaisonitriles. An ab initio study[].Journal of the American Chemical Society.1995
10Maier G,Glatthaar J.Silane nitrile: Matrix isolation, adduct with hydrogen[].Angewandte Chemie International Edition.1994

引证文献2

1池玉娟,李泽生,于海涛,孙家钟,傅宏刚.Structures, relative stability and dissociation of [Si,N,C,O]^(2+) isomers[J].Science China Chemistry,2002,45(6):561-569. 被引量：2
2阚伟,仲华,于海涛,付宏刚,孙家钟.[C,N,N,P]体系异构体结构与稳定性[J].中国科学（B辑）,2005,35(1):70-77.

二级引证文献2

1池玉娟,李泽生,于海涛,孙家钟,傅宏刚.Structures, relative stability and dissociation of [Si,N,C,O]^(2+) isomers[J].Science China Chemistry,2002,45(6):561-569. 被引量：2
2阚伟,仲华,于海涛,付宏刚,孙家钟.[C,N,N,P]体系异构体结构与稳定性[J].中国科学（B辑）,2005,35(1):70-77.

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2CHENWen-Kai YANGYing-Chun LIJun-Qian YEZhi-Xiang YANGHuai-Jin.A Theoretical Study on the Equilibrium Structures and Relative Stability of H2SO[J].Chinese Journal of Structural Chemistry,2005,24(1):6-6.
3戴勇,石佳奇,郑清,王遵尧.Thermodynamic Properties and Relative Stability of Polyhydroxylated Dibenzo-p-dioxins Calculated by Density Functional Theory[J].Chinese Journal of Structural Chemistry,2011,30(3):354-361. 被引量：3
4吴巍,郭明全,刘淑莹.黄芩苷与环糊精非共价复合物的电喷雾串联质谱研究[J].质谱学报,2004,25(B10):77-78.
5徐广智,卞则梁,王竹庭.THE MASS SPECTRA OF CARBAZOLE DERIVATIVES[J].Chinese Science Bulletin,1983,28(2).
6胡一帆,吕鑫.Relative Stability of the Key Enamine,Oxazolidinone,and Imine Intermediates in Some Proline-catalyzed Asymmetric Reactions[J].Chinese Journal of Structural Chemistry,2008,27(5):547-552.
7JIANG De-En.Understanding and Predicting Thiolated Gold Nanoclusters from First Principles[J].物理化学学报,2010,26(4):999-1016.
8刘成卜,孙华斌,鲁邓,邓从豪.Theoretical Studies of the Isomerizations of Singlet and Triplet Silyl Nitrene[J].Science China Chemistry,1994,37(10):1161-1166.
9LIU Chuanpu, LI Xiangyang, GUO Jingzhong, GU Yueshu, LI Xuechu, SHEN Guanlin and CHEN Hong1. Department of Chemistry, Shandong University, Jinan 250100, China,2. Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.Effect of CO (a^3Π )vibrational distribution on energy transfer reaction between CO (a^3Π )and NO (X^2Π_i )[J].Chinese Science Bulletin,1997,42(13):1097-1100.
10Suntsov Yuri Konstantlnovlch.New Method of Predicting the Thermodynamic Properties of Solutions[J].Journal of Chemistry and Chemical Engineering,2014,8(3):306-314.

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