Internal dynamics in organometallic molecules

Rotational spectrum of (CH₃)₃GeCl

verfasst von

Melanie Schnell, Jens Uwe Grabow

Abstract

The microwave spectra of (CH₃)₃⁷⁴Ge ³⁵Cl and its isotopologues (CH₃)₃ ⁷²Ge³⁵Cl and (CH₃)₃ ⁷⁴Ge³⁷Cl have been studied in the frequency range from 3-24 GHz revealing the complex internal dynamics of this organometallic molecule with three internal rotors. The assignment of the complex spectrum has been facilitated by permutation-inversion theory and ab initio calculations. The V₃ barrier to internal rotation is determined to be 372.359(47) cm^-1. Furthermore, an analysis of the chlorine quadrupole coupling yields the description of the Ge-Cl bonding character which is estimated to be dominated by covalent contributions (46.5%) together with 37.6% ionic and 15.9% π-bonding character. From isotopic substitution the Ge-Cl bond distance could be determined as 2.15198(97) Å.

Organisationseinheit(en)

Institut für Physikalische Chemie und Elektrochemie

Externe Organisation(en)

National Institute of Standards and Technology (NIST)
Fritz-Haber-Institut der Max-Planck-Gesellschaft

Typ

Artikel

Journal

Physical Chemistry Chemical Physics

Band

8

Seiten

2225-2231

Anzahl der Seiten

7

ISSN

1463-9076

Publikationsdatum

02.03.2006

Publikationsstatus

Veröffentlicht

Peer-reviewed

Ja

ASJC Scopus Sachgebiete

Physik und Astronomie (insg.), Physikalische und Theoretische Chemie

Elektronische Version(en)

https://doi.org/10.1039/b600682e (Zugang: Geschlossen)