Anisotropic displacement parameters for H atoms in molecular crystals are calculated with a simplified model that uses approximate vibrational modes, neglecting correlations between internal and external contributions to the mean square motions. These calculated values agree within a few esds with the ones obtained from neutron diffraction; used in charge density multipolar refinements against X-ray diffraction data, they yield electron densities and derived electrostatic properties that are more accurate than the ones obtainable with the traditional isotropic description. For example, electric field gradients at the H nuclei of L-Alanine are in quantitative agreement with Nuclear Quadrupole Resonance results.

Approximate anisotropic displacement parameters for H atoms in molecular crystals / P. Roversi, R. Destro. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - 386:4-6(2004), pp. 472-478.

Approximate anisotropic displacement parameters for H atoms in molecular crystals

R. Destro
Ultimo
2004

Abstract

Anisotropic displacement parameters for H atoms in molecular crystals are calculated with a simplified model that uses approximate vibrational modes, neglecting correlations between internal and external contributions to the mean square motions. These calculated values agree within a few esds with the ones obtained from neutron diffraction; used in charge density multipolar refinements against X-ray diffraction data, they yield electron densities and derived electrostatic properties that are more accurate than the ones obtainable with the traditional isotropic description. For example, electric field gradients at the H nuclei of L-Alanine are in quantitative agreement with Nuclear Quadrupole Resonance results.
Anisotropic displacement parameters ; H atoms ; charge-density analysis ; molecular crystal
Settore CHIM/02 - Chimica Fisica
Settore FIS/01 - Fisica Sperimentale
Article (author)
File in questo prodotto:
Non ci sono file associati a questo prodotto.
Pubblicazioni consigliate

Caricamento pubblicazioni consigliate

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/142884
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 57
  • ???jsp.display-item.citation.isi??? 56
social impact