Details
| Original language | English |
|---|---|
| Pages (from-to) | 121-128 |
| Number of pages | 8 |
| Journal | Chemical physics |
| Volume | 343 |
| Issue number | 2-3 |
| Early online date | 22 Jun 2007 |
| Publication status | Published - 29 Jan 2008 |
Abstract
The microwave spectra of (CH3)374Ge79Br and its isotopologues (CH3)372Ge79Br and (CH3)374Ge81Br have been studied in the frequency range from 2.4-20 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 - the appropriate molecular symmetry group is G162. The V3 barrier to internal rotation is determined to be 4.783(12) kJ/mol. An analysis of the bromine quadrupole coupling yields the description of the Ge-Br and the Ge-C bonding characters. From this analysis we find that the bromine atom has a positive partial charge resulting from π-backbonding of the bromine towards germanium. From isotopic substitution, the Ge-Br bond distance could be determined to 2.34589(21) Å.
Keywords
- Internal dynamics, Microwave spectroscopy, Nuclear quadrupole coupling, Permutation-inversion group theory, Rotational spectroscopy, Tunneling pathways
ASJC Scopus subject areas
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In: Chemical physics, Vol. 343, No. 2-3, 29.01.2008, p. 121-128.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Three-dimensional intramolecular dynamics
T2 - Internal rotation of (CH3)3GeBr
AU - Schnell, Melanie
AU - Grabow, Jens Uwe
N1 - Funding Information: The authors thank Jon T. Hougen for helpful discussions. Financial support of the Land Niedersachsen and the Deutsche Forschungsgemeinschaft is gratefully acknowledged. M.S. is grateful for a Liebig-Stipendium of the Fonds der chemischen Industrie. Appendix A
PY - 2008/1/29
Y1 - 2008/1/29
N2 - The microwave spectra of (CH3)374Ge79Br and its isotopologues (CH3)372Ge79Br and (CH3)374Ge81Br have been studied in the frequency range from 2.4-20 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 - the appropriate molecular symmetry group is G162. The V3 barrier to internal rotation is determined to be 4.783(12) kJ/mol. An analysis of the bromine quadrupole coupling yields the description of the Ge-Br and the Ge-C bonding characters. From this analysis we find that the bromine atom has a positive partial charge resulting from π-backbonding of the bromine towards germanium. From isotopic substitution, the Ge-Br bond distance could be determined to 2.34589(21) Å.
AB - The microwave spectra of (CH3)374Ge79Br and its isotopologues (CH3)372Ge79Br and (CH3)374Ge81Br have been studied in the frequency range from 2.4-20 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 - the appropriate molecular symmetry group is G162. The V3 barrier to internal rotation is determined to be 4.783(12) kJ/mol. An analysis of the bromine quadrupole coupling yields the description of the Ge-Br and the Ge-C bonding characters. From this analysis we find that the bromine atom has a positive partial charge resulting from π-backbonding of the bromine towards germanium. From isotopic substitution, the Ge-Br bond distance could be determined to 2.34589(21) Å.
KW - Internal dynamics
KW - Microwave spectroscopy
KW - Nuclear quadrupole coupling
KW - Permutation-inversion group theory
KW - Rotational spectroscopy
KW - Tunneling pathways
UR - http://www.scopus.com/inward/record.url?scp=38749144041&partnerID=8YFLogxK
U2 - 10.1016/j.chemphys.2007.06.022
DO - 10.1016/j.chemphys.2007.06.022
M3 - Article
AN - SCOPUS:38749144041
VL - 343
SP - 121
EP - 128
JO - Chemical physics
JF - Chemical physics
SN - 0301-0104
IS - 2-3
ER -