Raissi, Heidar, Department of Chemistry, University of Birjand, Birjand, Iran, Islamic Republic of
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Journal of the Serbian Chemical Society Vol. 83 No. 2 (2018) - Theoretical Chemistry
Mechanistic, energetic and structural studies of single-walled carbon nanotubes functionalized with penicillamine
Abstract PDF (4,100 kB) Supplementary Material (2,43 MB) Cover Letter Fig. 1. Optimized structures of PCA, NTCOOH and NTCOCl. Fig. 2. Optimized structures of reactantsNTCOOH/PCA1-3R. Fig.3. Optimized structures of reactantsNTCOCl/PCA1-3R. Fig. 4. Optimized structures of products NTCON(O,S)/H2OP. Fig. 5. Optimized structures of TSk1, TSk2 and TSk3. Fig. 6. Optimized structures of productsNTCON(O,S)/HClP. Fig. 7. Optimized structures of TSk4, TSk5and TSk6. Scheme 1. COOH Mechanism of covalent functionalization. Scheme 2. COCl Mechanism of covalent functionalization. Suppl. Mat. Suppl Mat Response to Reviewers Supplementary material revised Fig. 8. Energy profile for COOH and COCl mechanisms.