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8244127 
Journal Article 
Analysis of anthracene single crystal structure using NMR spectrum and current density calculations 
Lawrence Selvaraj, S; Xavier, FP 
1998 
Yes 
Bulletin of Electrochemistry
ISSN: 0256-1654 
14 
11 
430-432 
English 
The NMR spectrum of anthracene single crystal was obtained in the deutrated chloroform (CHCL3-D) medium. The spectrum indicates three different sets of peaks and the intensity of the peaks vary according to the number of protons in the immediate neighborhood of each carbon atom. The intensity of the peak of meso-protons in larger when compared to the other protons due to deshielding effect The results are compared with Coupled Hartree Fock (CHF) method for current densities. It is found that for anthracene the current density due to pi - electrons is maximum for the central ring when compared with the couter rings. This increase in current density is interpreted to be responsible for producing a high intensity peak at 8.431 ppm in the NMR spectrum, thereby indicating the complete deshielding effect. The structure of anthracene is further confirmed using FT-Raman spectrum. 
Anthracene; FT-Raman; NMR; Single crystals