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Volumn 21, Issue 20, 2002, Pages 4212-4216

Structures and stabilities of heteroatom-substituted disilenes and related compounds: Four-center π systems

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM COMPOUNDS; BORON COMPOUNDS; CHEMICAL BONDS; ETHYLENE; HYDRATED ALUMINA; ISOMERS; MOLECULAR STRUCTURE;

EID: 0038449142     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om0202423     Document Type: Article
Times cited : (15)

References (55)
  • 7
    • 0000082255 scopus 로고
    • Patai, S., Rappoport, Z., Eds.; Wiley: New York, Chapter 17, and references therein
    • (g) Raabe, G.; Michl, J. In The Chemistry of Organic Silicon Compounds; Patai, S., Rappoport, Z., Eds.; Wiley: New York, 1989; Chapter 17, p 1015, and references therein.
    • (1989) The Chemistry of Organic Silicon Compounds , pp. 1015
    • Raabe, G.1    Michl, J.2
  • 41
    • 0038568155 scopus 로고    scopus 로고
    • note
    • Maximum and average differences between the results of the MP2/6-311+G(3df,2p) and MP2/6-311++G(d,p) calculations for compounds 1-12 are 0.029 Å (for 11t) and 0.007 Å in bond length, respectively; in pyramidality, the difference is 1° on average and 6° at most (for 10c). Structural features such as planar, trans-bent, and twisted do not depend on the level of calculation, except for 1c and 2c. The optimized structures of 1c and 2c at the MP2/6-311+G(3df,2p) level are planar, while those at the MP2/6-311++G(d,p) level are slightly trans-bent.
  • 42
    • 0037554023 scopus 로고    scopus 로고
    • note
    • The average difference in relative stabilities between the results of both calculations for compounds 1-12 is 0.5 kcal/mol. The dominant isomer is the same, independent of the level of calculation, except for 3. In the case of compound 3, the cis isomer is more stable than the trans isomer by 0.6 kcal/mol at the MP2/6-31H+G(3df,2p) level, while the trans isomer is more stable than the cis isomer by 2.2 kcal/mol at the MP2/6-311++G(d,p) level. The 6-311+G(3df,2p) basis contains high-exponent d and f functions, but it does not contain a diffuse function on hydrogen which is included in the 6-311++G(d,p) basis. To check the effects of the diffuse function, single-point calculations were performed using the basis sets with both high-exponent d and f functions and the diffuse function on hydrogen (MP2/6-311++G(3df,-2p)) at the MP2/6-311+G(3df,2p) geometry of 3. The calculation shows that the trans isomer is more stable by 2.1 kcal/mol. The result demonstrates that the diffuse function on hydrogen atoms is important for the energetics of 3.
  • 48
    • 0003426786 scopus 로고    scopus 로고
    • Rappoport, Z., Apeloig, Y., Eds.; Wiley: New York, Part 1, Chapter 5
    • The planarity of the tricoordinate nitrogen atom bonded to the silicon atom was an established phenomenon. See the review: Kaftory, M.; Kapon, M.; Botoshansky, M. In The Chemistry of Organic Silicon Compounds; Rappoport, Z., Apeloig, Y., Eds.; Wiley: New York, 1998; Vol. 2, Part 1, Chapter 5.
    • (1998) The Chemistry of Organic Silicon Compounds , vol.2
    • Kaftory, M.1    Kapon, M.2    Botoshansky, M.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.