By Tibor Koritsanszky, Anatoliy Volkov (auth.), Dietmar Stalke (eds.)
T. Koritsanszky, A. Volkov, M. Chodkiewicz: New instructions in Pseudoatom-Based X-Ray cost Density Analysis.-
B. Dittrich, D. Jayatilaka: trustworthy Measurements of Dipole Moments from Single-Crystal Diffraction info and overview of an In-Crystal Enhancement.-
B. Engels, Th. C. Schmidt, C. Gatti, T. Schirmeister, R.F. Fink: tough difficulties responsible Density choice: Polar Bonds and effect of the Environment.-
S. Fux, M. Reiher: Electron Density in Quantum Theory.-
K. Meindl, J.Henn: Residual Density Analysis.-
C. Gatti: The resource functionality Descriptor as a device to Extract Chemical info from Theoretical and Experimental Electron Densities.
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Additional info for Electron Density and Chemical Bonding II: Theoretical Charge Density Studies
The improved least-squares convergence and stability achieved using bonded-atom RDFs is accompanied by a considerable decrease in correlation between the parameter estimates, making thus possible to reduce, or even avoid, parameter restrictions routinely invoked to condition the fit. Chemical constraints, for example, are commonly enforced in the course of standard pseudoatom-based modeling, not only to decrease the number of variables to be refined but also to eliminate parameter indeterminacies.
We therefore did not pursue the ONIOM procedure to obtain dipole-moment enhancements in this study. The main interest for performing single-point calculations in a cluster of point charges was to get a simple estimate of dipole moments in a cluster, thereby presenting a simple model of a crystal. Therefore, we also limited the size of the basis set to 6-31 G(d,p) in the calculations reported in Table 3. The DFT functional used was B3LYP. The result from these simple calculations is that substantial dipole-moment enhancements can be observed for all seven amino acids studied.
Table 2 Significant multipole populations of hydrogen atoms averaged over equivalents. 9 1 Fig. 5 Selected radial function for chemically similar stockholder atoms before averaging: (a) H_R11À[COOH], (b) N_R11À[NH2] quadrupolar, that of the H-atoms is of dipolar, while that of the N-atom is of octupolar symmetry. Figure 5 depicts the H_R11–[COOH] and N_R11–[NH2] functions for which the largest discrepancies are found before averaging. The peak-height differences observed for some of the SPA-RDFs for “equivalent” atoms suggests that the stockholder decomposition is quite sensitive to fine details in the chemical environment.