Coming to grips with N-H⋯N bonds. 2. Homocorrelations between parameters deriving from the electron density at the bond critical point

Journal of Physical Chemistry A

Volumn 107, Issue 2, 2003, Pages 272-284

  Knop, Osvald ^a   Rankin, Kathryn N ^a,b   Boyd, Russell J ^a  

^a DALHOUSIE UNIVERSITY   (Canada)

^b NATIONAL RESEARCH COUNCIL CANADA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CALCULATIONS; CORRELATION METHODS; ELECTRON TRANSITIONS; ELECTRONIC DENSITY OF STATES; KINETIC ENERGY; MOLECULES; POTENTIAL ENERGY;

BOND CRITICAL POINT; EQUILIBRIUM GEOMETRIES; KINETIC ENERGY DENSITIES; POTENTIAL ENERGY DENSITIES;

HYDROGEN BONDS;

EID: 0037448473     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp022127b     Document Type: Article

References (20)

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2. Errata for part 1. Page 6558, Table 4, entry 53, second line: read -0.0233 instead of -0.0333. Page 6564; eq 8f, read ln ρ′ instead of ln ρ; read 0.998, instead of 0.998.; read ln d′ instead of ln d'.
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14. 2 = 0.997, σ = 0.004-3% of range.
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17. c for H⋯O has been interpreted in ref 15 in somewhat different but fundamentally similar terms.
18. Robertson, K. N. Doctoral Thesis, Dalhousie University, 2001.
19. Mallison, P. R.; Wozniak, K.; Smith, G. T.; McCormack, K. L. J. Am. Chem. Soc., 1997, 119, 11502.
20. The implications of these heterocorrelations will be discussed in detail in part 3.