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Volumn 118, Issue 6, 1996, Pages 1529-1534

Theoretical bond and strain energies of molecules derived from properties of the charge density at bond critical points

Author keywords

[No Author keywords available]

Indexed keywords

CYCLOALKANE;

EID: 0029876348     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9532751     Document Type: Article
Times cited : (103)

References (45)
  • 5
    • 85033833593 scopus 로고    scopus 로고
    • note
    • 1(r,r′) which yields ρ(r) as its diagonal element.
  • 10
    • 0000639673 scopus 로고
    • Erhardt, C.; Ahlrichs, R. Theor. Chim. Acta 1985, 68, 231. Since some unreliable BE data based on dissociation energies have been used in their work (e.g., ethene and acetylene), the reported low mean deviation of 6.4 kcal/mol seems questionable.
    • (1985) Theor. Chim. Acta , vol.68 , pp. 231
    • Erhardt, C.1    Ahlrichs, R.2
  • 15
    • 85033841820 scopus 로고    scopus 로고
    • note
    • 4
  • 17
    • 85033850017 scopus 로고    scopus 로고
    • note
    • 2x so that their values correspond to -G(r).
  • 22
    • 33751048337 scopus 로고
    • b) values are lower by ≈5% compared to HF-SCF data. Furthermore, the HF-SCF bond path curvatures in the strained molecules are larger by a factor of ≈1.5, which is partly attributed to the incorrect short bond lengths. For a comparison of HF-SCF, CI, and DFT charge densities, see: Wang, J.; Shi, Z.; Boyd, R. J.; Gonzalez, C. A. J. Phys. Chem. 1994, 98, 6988.
    • (1994) J. Phys. Chem. , vol.98 , pp. 6988
    • Wang, J.1    Shi, Z.2    Boyd, R.J.3    Gonzalez, C.A.4
  • 28
    • 4243402296 scopus 로고
    • Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165. Treutler, O.; Ahlrichs, R. J. Chem. Phys. 1995, 102, 346.
    • (1995) J. Chem. Phys. , vol.102 , pp. 346
    • Treutler, O.1    Ahlrichs, R.2
  • 31
    • 85033835593 scopus 로고    scopus 로고
    • note
    • 8
  • 33
    • 85033871066 scopus 로고    scopus 로고
    • note
    • Indirect effects of nonbonded interactions are included through the deformation of the charge density.
  • 34
    • 85033837962 scopus 로고    scopus 로고
    • note
    • e = 1.437 Å, BE(calcd) = 37.2 kcal/mol).
  • 35
    • 85033848446 scopus 로고    scopus 로고
    • note
    • A set of diffuse sp-basis functions (α = 0.034) has been added to the TZP basis in this case.
  • 39
    • 85033862480 scopus 로고    scopus 로고
    • note
    • The term bond strain energy is somewhat misleading in this case (the strain originates from the topology of the carbon skeleton) but is used for consistency throughout.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.