Theoretical Study of Vibrational Frequencies and Chemical Shifts of Choline Halides (F, Cl, Br)
The vibrational frequencies and 1H and 13C chemical shifts of choline halides have been calculated using density functional theory (B3LYP) method with 6-311++G(d, p) and 6-31 G(d, p) basis set level in Gaussian 03 and Parallel Quantum Solutions (PQS) ab initio packages programs, respectively. The ca...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Suleyman Demirel University
2010-11-01
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| Series: | Süleyman Demirel Üniversitesi Fen-Edebiyat Fakültesi Fen Dergisi |
| Subjects: | |
| Online Access: | http://dergipark.gov.tr/sdufeffd/issue/11272/134711?publisher=sdu-1 |