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- W2044001886 abstract "The equilibrium geometries of 54 small molecules containing linear or near-linear N−H···N bonds (sample M) have been optimized at the MP2/6-31G(d,p) level and the values of p‘ and p‘ ‘ of the parameters pc at the bond-critical points (p‘ in the N−H, p‘ ‘ in the H···N bond) have been computed from the results of these optimizations. Because the N−H and the H···N part of an N−H···N bond system have different character, the trends of p‘ and of p‘ ‘ in M are described by different functions. With the pc as descriptors (the electron density ρc, the curvatures λc,i, the Laplacian ∇2c, the kinetic energy densities Gc and Kc, and the potential energy density Vc), we have searched for correlations of p‘ and p‘ ‘ (homocorrelations) in M. A high degree of correlation has been found for all the parameters. With the exception of the linear ρ‘,ρ‘ ‘ correlation the homocorrelations of the other pc are nonlinear and some of them nonmonotonic. The homocorrelations permit estimates of the pc values, ps, in symmetric N−H−N bonds, where estimates from experiment are not without problems. They also answer some of the questions concerning limiting values of the pc. With the exception of Gc, correlations between unlike pc's (heterocorrelations, p‘,q‘ and p‘ ‘,q‘ ‘) will be reported in a subsequent paper, now in preparation. The heterocorrelations involving Gc are included here because of the prominence of Gc in recent discussion of hydrogen bonds in the literature." @default.
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- W2044001886 date "2002-12-12" @default.
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- W2044001886 title "Coming to Grips with N−H···N Bonds. 2. Homocorrelations between Parameters Deriving from the Electron Density at the Bond Critical Point" @default.
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- W2044001886 doi "https://doi.org/10.1021/jp022127b" @default.
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