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231223s2006 xx ||||| 00| ||eng c |
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|a pubmed24n0537.xml
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|a (DE-627)NLM161168302
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|a (NLM)16526039
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|a DE-627
|b ger
|c DE-627
|e rakwb
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| 041 |
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|a eng
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| 100 |
1 |
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|a Yu, Guang-Tao
|e verfasserin
|4 aut
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|a Theoretical study on the [Si, C, N, O] potential energy surface
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|c 2006
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|a Band
|b nc
|2 rdacarrier
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|a Date Completed 20.07.2007
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|a Date Revised 24.04.2006
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a The structures, energetics, spectroscopies, and stabilities of the doublet [Si, C, N, O] radical are explored at the density functional theory and ab initio levels. Sixteen isomers are located, connected by 29 interconversion transition states. At the CCSD(T)/6-311+G(2df)//QCISD/6-311G(d)+ZPVE level, the lowest lying isomer is a linear SiNCO 1 (0.0 kcal/mol) mainly featuring a cumulene | . Si = N = C = O. The second and third low-lying isomers are bent OSiCN 2 (8.8) and bent OSiNC 3 (11.1), respectively. All the three low-lying isomers 1, 2, 3, and another high-lying species 5 (75.4) with a linear SiCNO structure are shown to have considerable kinetic stability and may be experimentally observable. The predicted results of isomers 1 and 2 are consistent with the previous mass spectrometry experiments. Moreover, the fourth low-lying species SiOCN 4 (23.9) with bent structure is expected to be observable in low-temperature environments. The bonding nature of the five isomers 1, 2, 3, 4, and 5 is analyzed. The calculated results are compared with those of the analogous molecules C(2)NO and Si(2)NO. Implications in interstellar space and N,O-doped SiC vaporization processes are also discussed
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|a Journal Article
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1 |
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|a Huang, Xu-Ri
|e verfasserin
|4 aut
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|a Ding, Yi-Hong
|e verfasserin
|4 aut
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| 700 |
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|a Sun, Chia-Chung
|e verfasserin
|4 aut
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| 700 |
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|a Tang, Au-Chin
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 27(2006), 6 vom: 30. Apr., Seite 749-61
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:27
|g year:2006
|g number:6
|g day:30
|g month:04
|g pages:749-61
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|a AR
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|d 27
|j 2006
|e 6
|b 30
|c 04
|h 749-61
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