Details
| Original language | English |
|---|---|
| Pages (from-to) | 2225-2231 |
| Number of pages | 7 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 8 |
| Issue number | 19 |
| Publication status | Published - 2 Mar 2006 |
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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- General Physics and Astronomy
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Physical Chemistry Chemical Physics, Vol. 8, No. 19, 02.03.2006, p. 2225-2231.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Internal dynamics in organometallic molecules
T2 - Rotational spectrum of (CH3)3GeCl
AU - Schnell, Melanie
AU - Grabow, Jens Uwe
PY - 2006/3/2
Y1 - 2006/3/2
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=33744908268&partnerID=8YFLogxK
U2 - 10.1039/b600682e
DO - 10.1039/b600682e
M3 - Article
C2 - 16688304
AN - SCOPUS:33744908268
VL - 8
SP - 2225
EP - 2231
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 19
ER -