H/D isotope effect on charge-inverted hydrogen-bonded systems Systematic classification of three different types in H3XH···YH3 (X = C, Si, or Ge, and Y = B, Al, or Ga) with multicomponent calculation

H/D isotope effect on charge-inverted hydrogen-bonded systems : Systematic classification of three different types in H3XH···YH3 (X = C, Si, or Ge, and Y = B, Al, or Ga) with multicomponent calculation

© 2015 Wiley Periodicals, Inc.

Détails bibliographiques
Publié dans:Journal of computational chemistry. - 1984. - 36(2015), 22 vom: 15. Aug., Seite 1647-54
Auteur principal: Udagawa, Taro (Auteur)
Autres auteurs: Tachikawa, Masanori
Format: Article en ligne
Langue:English
Publié: 2015
Accès à la collection:Journal of computational chemistry
Sujets:Journal Article H/D isotope effect Ubbelohde effect charge-inverted hydrogen bond multicomponent calculation
Description
Résumé:© 2015 Wiley Periodicals, Inc.
Three different H/D isotope effect in nine H3 XH(D)···YH3 (X = C, Si, or Ge, and Y = B, Al, or Ga) hydrogen-bonded (HB) systems are classified using MP2 level of multicomponent molecular orbital method, which can take account of the nuclear quantum nature of proton and deuteron. First, in the case of H3 CH(D)···YH3 (Y = B, Al, or Ge) HB systems, the deuterium (D) substitution induces the usual H/D geometrical isotope effect such as the contraction of covalent R(C-H(D)) bonds and the elongation of intermolecular R(H(D)···Y) and R(C···Y) distances. Second, in the case of H3 XH(D)···YH3 (X = Si or Ge, and Y = Al or Ge) HB systems, where H atom is negatively charged called as charge-inverted hydrogen-bonded (CIHB) systems, the D substitution leads to the contraction of intermolecular R(H(D)···Y) and R(X···distances. Finally, in the case of H3 XH(D)···BH3 (X = Si or Ge) HB systems, these intermolecular R(H(D)···Y) and R(X···Y) distances also contract with the D substitution, in which the origin of the contraction is not the same as that in CIHB systems. The H/D isotope effect on interaction energies and spatial distribution of nuclear wavefunctions are also analyzed
Description:Date Completed 21.09.2015
Date Revised 16.07.2015
published: Print-Electronic
Citation Status PubMed-not-MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.23978