Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/124260
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | Fundamental relation between molecular geometry and real-space topology. Combined AIM, ELI-D, and ASF analysis of hapticities and intramolecular hydrogen-hydrogen bonds in zincocene-related compounds |
Autor: | Mebs, Stefan; Chilleck, Maren Annika; Meindl, Kathrin CSIC ORCID; Hübschle, Christian Bertram | Fecha de publicación: | 19-jun-2014 | Editor: | American Chemical Society | Citación: | The Journal of Physical Chemistry, A, Molecules, Spectroscopy, Kinetics, Environment & General Theory 118(24): 4351-4362 (2014) | Resumen: | Despite numerous advanced and widely distributed bonding theories such as MO, VB, NBO, AIM, and ELF/ELI-D, complex modes of bonding such as M-Cp (R) interactions (hapticities) in asymmetrical metallocenes or weak intramolecular interactions (e.g., hydrogen-hydrogen (H⋯H) bonds) still remain a challenge for these theories in terms of defining whether or not an atom-atom interaction line (a >chemical bond>) should be drawn. In this work the intramolecular Zn-CCp(R) (R = Me, -(CH 2)2NMe2, and -(CH2) 3NMe2) and H⋯H connectivity of a systematic set of 12 zincocene-related compounds is analyzed in terms of AIM and ELI-D topology combined with the recently introduced aspherical stockholder fragment (ASF) surfaces. This computational analysis unravels a distinct dependency of the AIM and ELI-D topology against the molecular geometry for both types of interactions, which confirms and extends earlier findings on smaller sets of compounds. According to these results the complete real-space topology including strong, medium, and weak interactions of very large compounds such as proteins may be reliably predicted by sole inspection of accurately determined molecular geometries, which would on the one hand afford new applications (e.g., accurate estimation of numbers, types, and strengths of intra- and intermolecular interactions) and on the other hand have deep implications on the significance of the method. © 2014 American Chemical Society. | Versión del editor: | http://dx.doi.org/10.1021/jp503667g | URI: | http://hdl.handle.net/10261/124260 | DOI: | 10.1021/jp503667g | Identificadores: | doi: 10.1021/jp503667g issn: 1520-5215 |
Aparece en las colecciones: | (IBMB) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
accesoRestringido.pdf | 15,38 kB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
11
checked on 24-abr-2024
WEB OF SCIENCETM
Citations
10
checked on 27-feb-2024
Page view(s)
233
checked on 24-abr-2024
Download(s)
99
checked on 24-abr-2024
Google ScholarTM
Check
Altmetric
Altmetric
NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.