Molecular structure and vibrational spectra of o-chlorotoluene, m-chlorotoluene, and p-chlorotoluene by ab initio HF and DFT calculations
β Scribed by Jidong Wang; Mingmin Ren; Shui Wang; Yixin Qu
- Book ID
- 108261392
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 339 KB
- Volume
- 78
- Category
- Article
- ISSN
- 1386-1425
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The microwave spectrum of o-chlorotoluene has been reinvestigated using molecular beam Fourier transform microwave (MB-FTMW) spectrometers in the frequency range of 4-23 GHz. Due to the high resolution of this molecular beam technique the analysis yielded improved rotational constants, centrifugal d
The structure of the dithionite ion, S2 O:-, is examined using quantum chemical calculations. These studies strongly suggest that only the C2,, (trans) isomer is stable in solution. The CZv (cis) form reported in NazSZ0,.2Hz0 is stabilized by crystal forces. The calculated vibrational spectrum of th