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DFT Study of 1,3-Dipolar Cycloaddition Reaction of 2-(4-azidophenyl) benzo[ d ]thiazole with Acetylene Derivatives

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Supplementary Information:

DFT Study of 1,3-Dipolar Cycloaddition Reaction of 2-(4-azidophenyl) benzo[ d ]thiazole with Acetylene Derivatives

Avat (Arman) Taherpour*1,2, Ako Yari1 and Fatemeh Ghasemhezaveh1

1Department of Organic Chemistry, Faculty of Chemistry, Razi University, P. O. Box: 67149-67346, Kermanshah, Iran

2Medical Biology Research Center, Kermanshah University of Medical Sciences, Kermanshah, Iran

Table of Contents:

Figure S1: The Cartesian Coordinates of the product 1 (P1) or 2-(4-(1H-1,2,3-triazol-1- yl)phenyl)benzo[d]thiazole.

Figure S2: The Cartesian Coordinates of the product 2 (P2) or methyl 1-(4-(benzo[d]thiazol-2- yl)phenyl)-1H-1,2,3-triazole-5-carboxylate.

Figure S3: The Cartesian Coordinates of the product 3 (P3) or methyl 1-(4-(benzo[d]thiazol-2- yl)phenyl)-1H-1,2,3-triazole-4-carboxylate.

Figure S4: The Cartesian Coordinates of the product 4 (P4) or ethyl 1-(4-(benzo[d]thiazol-2-yl)phenyl)- 1H-1,2,3-triazole-5-carboxylate.

Figure S5: The Cartesian Coordinates of the product 5 (P5) or ethyl 1-(4-(benzo[d]thiazol-2-yl)phenyl)- 1H-1,2,3-triazole-4-carboxylate.

Figure S6: The Cartesian Coordinates of the product 6 (P6) or dimethyl 1-(4-(benzo[d]thiazol-2- yl)phenyl)-1H-1,2,3-triazole-4,5-dicarboxylate.

Figure S7: The Cartesian Coordinates of the product 7 (P7) or diethyl 1-(4-(benzo[d]thiazol-2- yl)phenyl)-1H-1,2,3-triazole-4,5-dicarboxylate.

Figure S8: The Cartesian Coordinates of the transition state structure TS1 of 2-(4-(1H-1,2,3-triazol-1- yl)phenyl)benzo[d]thiazole.

Figure S9: The Cartesian Coordinates of the transition state structure TS2 of methyl 1-(4- (benzo[d]thiazol-2-yl)phenyl)-1H-1,2,3-triazole-5-carboxylate.

Figure S10: The Cartesian Coordinates of the transition state structure TS3 of methyl 1-(4- (benzo[d]thiazol-2-yl)phenyl)-1H-1,2,3-triazole-4-carboxylate.

Figure S11: The Cartesian Coordinates of the transition state structure TS4 of ethyl 1-(4- (benzo[d]thiazol-2-yl)phenyl)-1H-1,2,3-triazole-5-carboxylate.

Figure S12: The Cartesian Coordinates of the transition state structure TS5 of ethyl 1-(4- (benzo[d]thiazol-2-yl)phenyl)-1H-1,2,3-triazole-4-carboxylate.

Figure S13: The Cartesian Coordinates of the transition state structure TS6 of dimethyl 1-(4- (benzo[d]thiazol-2-yl)phenyl)-1H-1,2,3-triazole-4,5-dicarboxylate.

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Figure S14: The Cartesian Coordinates of the transition state structure TS7 of diethyl 1-(4- (benzo[d]thiazol-2-yl)phenyl)-1H-1,2,3-triazole-4,5-dicarboxylate.

Figure S1: The Cartesian Coordinates of the product 1 (P1) or 2-(4-(1H-1,2,3-triazol-1- yl)phenyl)benzo[d]thiazole.

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Figure S2: The Cartesian Coordinates of the product 2 (P2) or methyl 1-(4-(benzo[d]thiazol-2- yl)phenyl)-1H-1,2,3-triazole-5-carboxylate.

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Figure S3: The Cartesian Coordinates of the product 3 (P3) or methyl 1-(4-(benzo[d]thiazol-2- yl)phenyl)-1H-1,2,3-triazole-4-carboxylate.

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Figure S4: The Cartesian Coordinates of the product 4 (P4) or ethyl 1-(4-(benzo[d]thiazol-2-yl)phenyl)- 1H-1,2,3-triazole-5-carboxylate.

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Figure S5: The Cartesian Coordinates of the product 5 (P5) or ethyl 1-(4-(benzo[d]thiazol-2-yl)phenyl)- 1H-1,2,3-triazole-4-carboxylate.

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Figure S6: The Cartesian Coordinates of the product 6 (P6) or dimethyl 1-(4-(benzo[d]thiazol-2- yl)phenyl)-1H-1,2,3-triazole-4,5-dicarboxylate.

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Figure S7: The Cartesian Coordinates of the product 7 (P7) or diethyl 1-(4-(benzo[d]thiazol-2- yl)phenyl)-1H-1,2,3-triazole-4,5-dicarboxylate.

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Figure S8: The Cartesian Coordinates of the transition state structure TS1 of 2-(4-(1H-1,2,3-triazol-1- yl)phenyl)benzo[d]thiazole.

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Figure S9: The Cartesian Coordinates of the transition state structure TS2 of methyl 1-(4- (benzo[d]thiazol-2-yl)phenyl)-1H-1,2,3-triazole-5-carboxylate.

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Figure S10: The Cartesian Coordinates of the transition state structure TS3 of methyl 1-(4- (benzo[d]thiazol-2-yl)phenyl)-1H-1,2,3-triazole-4-carboxylate.

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Figure S11: The Cartesian Coordinates of the transition state structure TS4 of ethyl 1-(4- (benzo[d]thiazol-2-yl)phenyl)-1H-1,2,3-triazole-5-carboxylate.

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Figure S12: The Cartesian Coordinates of the transition state structure TS5 of ethyl 1-(4- (benzo[d]thiazol-2-yl)phenyl)-1H-1,2,3-triazole-4-carboxylate.

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Figure S13: The Cartesian Coordinates of the transition state structure TS6 of dimethyl 1-(4- (benzo[d]thiazol-2-yl)phenyl)-1H-1,2,3-triazole-4,5-dicarboxylate.

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Figure S14: The Cartesian Coordinates of the transition state structure TS7 of diethyl 1-(4- (benzo[d]thiazol-2-yl)phenyl)-1H-1,2,3-triazole-4,5-dicarboxylate.

References

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