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Ab initio NMR studies of chemical constituents of piper sarmentosum

Ibrahim Ali , Noorbatcha (2002) Ab initio NMR studies of chemical constituents of piper sarmentosum. Malaysian Journal of Science, 21. pp. 141-145. ISSN 1394-3065

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Abstract

The structures of two compounds,gamma-asarone (1-ally1-2,4,5-trimethoxybenzene) {1} and asarylaldehyde (2,4,5-trimethoxybenzaldehyde) {2) from Piper sarmentosum, locally known as 'kaduk', have been studied by HNMR, CNMR spectroscopy and quantum chemical calculations. The NMR shifts are calculated using Hartree Fock (HF) and Density Functional Theory (DFT) methods. We find that the ab initio calculations are very useful in assigning the NMR peaks and provide insights on the electronic factors affecting the NMR shifts.

Item Type: Article (Journal)
Additional Information: 3704/34909
Subjects: Q Science > QD Chemistry
Kulliyyahs/Centres/Divisions/Institutes: Kulliyyah of Engineering
Depositing User: Prof. Dr. Ibrahim Ali Noorbatcha
Date Deposited: 20 Feb 2014 09:03
Last Modified: 20 Feb 2014 09:03
URI: http://irep.iium.edu.my/id/eprint/34909

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