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Volumn 102, Issue 15, 1998, Pages 2613-2623

An evaluation of density functional theory and ab initio predictions for bridge-bonded aluminum compounds

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0001025096     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9800012     Document Type: Review
Times cited : (65)

References (61)
  • 10
    • 85034276472 scopus 로고    scopus 로고
    • Chemical Applications of Density Functional Theory; Laird, B. B., Ross, R. B., Ziegler, T. Eds.: American Chemical Society: Washington, DC
    • Baker, J.; Muir, M.; Andzelm, J.; Scheiner, A. In Chemical Applications of Density Functional Theory; Laird, B. B., Ross, R. B., Ziegler, T. Eds.: ACS Symposium Series 629; American Chemical Society: Washington, DC, 1996.
    • (1996) ACS Symposium Series 629
    • Baker, J.1    Muir, M.2    Andzelm, J.3    Scheiner, A.4
  • 45
    • 85034288672 scopus 로고    scopus 로고
    • note
    • 30, 31, 34, 41, 42 that the Al-Al distance is close to the sum of the van der Waal radii of the two aluminum atoms and argued this idea, it is interesting to note that DMAH and TMA have similar Al-Al distances. Rather than lengthen the Al-Al distance, the bonding in TMA dimer decreases the Al-C-Al bridging angle. These geometrical features may be linked to the optimal configurations for Al-C bonding and repulsion between Al atoms at small distances rather than to Al-Al bonding.
  • 50
    • 85034286709 scopus 로고    scopus 로고
    • note
    • The modified B3PW91 functional is not suggested as a new functional for any other system. Its purpose is only to demonstrate the other systems with this functional would not be expected to give quality results. However, the general approach may have implications for understanding corrections to systematic errors in DFT calculations.
  • 55
    • 85034309086 scopus 로고    scopus 로고
    • note
    • Here, heats of reaction is meant to include nonassociative reactions. This excludes a large portion of aluminum organometallic chemistry.
  • 56
    • 85034299477 scopus 로고    scopus 로고
    • note
    • 13 The choice of using the experimental heat of formation for the H atom to calculate heats of formation has a small favorable effect on B3LYP computed values and an unfavorable effect on BLYP calculations. Note that, without this effect, G1 and G2 heats of formations are only ∼4 kcal/mol superior to B3LYP calculatons.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.