Rotationsspektroskopische und quantenchemische Studien zur Methyltorsion in halogenierten Dimethylethenen

Halogenodimethylethenes (1-halogeno-2-methylpropene, E-2-halogeno-2-butene, and Z-2-halogeno-2-butene) have two internally rotating methyl groups. Using MB-FTMW-spectroscopy the splittings of the rotational transition caused by internal rotation and nuclei quadrupole coupling were resolved. By analyzing the observed spectra it was possible to determine the hindering barriers of the individual methyl groups, the rotational constants, the centrifugal distortion constants, and the complete quadrupole coupling tensor of 1-chloro-2-methylpropene, E-2-chloro-2-butene, Z-2-chloro-2-butene, 1-bromo-2-methylpropene, E-2-bromo-2-butene, and Z-2-bromo-2-butene. The experimental barrier heights were found to be in reasonable agreement with corresponding ab initio results. By comparing the data of halogenodimethylethenes and halogenopropenes it was possible to develop an incremental method for predicting internal rotation potential barriers.

Grantor dc:publisher

Publikationsserver der RWTH Aachen University

Year dc:date

2000

Author dc:creator

• Bruhn, Timm

Contributors dc:contributor

• Stahl, Wolfgang

• info:eu-repo/classification/ddc/540
• Chemie
• Butene
• Halogenorganische Verbindungen
• Rotationsspektrum
• Methylgruppe
• Ab-initio-Rechnung

Statement dc:rights

• info:eu-repo/semantics/openAccess

Language dc:language

ger

Identifier

https://publications.rwth-aachen.de/search?p=id:%22RWTH-CONV-118517%22

OAI record oai:identifier

https://publications.rwth-aachen.de/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Apublications.rwth-aachen.de%3A56410