Total electronic charge density of L-alanine from X-ray diffraction at 23 K

作者: Riccardo Destro , Riccardo Bianchi , Carlo Gatti , Felicita Merati

DOI: 10.1016/0009-2614(91)80190-9

关键词:

摘要: Abstract From an extensive set of single-crystal X-ray diffracted intensities, measured at 23 K and interpreted in terms pseudoatoms (multipoles), the experimental charge density ϱ its Laplacian ∇ 2 have been obtained for zwitterionic amino acid L-alanine. The results topological analysis ϱ, as summarized by properties bond critical points, are presented.

参考文章(15)
F Richard, R Bader, Atoms in molecules : a quantum theory Clarendon Press. ,(1990)
Richard F. W. Bader, Clement D. H. Lau, Kenneth B. Wiberg, Theoretical analysis of hydrocarbon properties. 1. Bonds, structures, charge concentrations, and charge relaxations Journal of the American Chemical Society. ,vol. 109, pp. 985- 1001 ,(1987) , 10.1021/JA00238A004
Riccardo Destro, Richard E. Marsh, Riccardo Bianchi, A low-temperature (23 K) study of L-alanine The Journal of Physical Chemistry. ,vol. 92, pp. 966- 973 ,(1988) , 10.1021/J100315A022
Riccardo Destro, Riccardo Bianchi, Gabriele Morosi, Electrostatic properties of L-alanine from x-ray diffraction at 23 K and ab initio calculations The Journal of Physical Chemistry. ,vol. 93, pp. 4447- 4457 ,(1989) , 10.1021/J100348A015
R. F. W. Bader, H. Essén, The characterization of atomic interactions Journal of Chemical Physics. ,vol. 80, pp. 1943- 1960 ,(1984) , 10.1063/1.446956
S.G. Wang, W.H.E. Schwarz, H.L. Lin, Electrostatic interaction energies of independent aspherical atoms in molecules Chemical Physics Letters. ,vol. 180, pp. 509- 516 ,(1991) , 10.1016/0009-2614(91)85002-E
Philip Coppens, Experimental charge densities in chemistry: what is next? The Journal of Physical Chemistry. ,vol. 93, pp. 7979- 7984 ,(1989) , 10.1021/J100361A006
R. F. W. Bader, P. J. MacDougall, C. D. H. Lau, Bonded and nonbonded charge concentrations and their relation to molecular geometry and reactivity Journal of the American Chemical Society. ,vol. 106, pp. 1594- 1605 ,(1984) , 10.1021/JA00318A009
G. Filippini, C. M. Gramaccioli, Benzene Crystals at Low Temperature: a Harmonic Lattice-Dynamical Calculation Acta Crystallographica Section A. ,vol. 45, pp. 261- 263 ,(1989) , 10.1107/S0108767388012085