Supplementary Information

A water soluble, highly sensitive and selective fluorescent probe for Al3+

ions and its application in live cell imaging

Shraddha Rani Guptaa, Priya Singhb, Biplob Kochb and Vinod P. Singha* a Department of Chemistry, Banaras Hindu University, Varanasi-221005 (India) bDepartment of Zoology, Banaras Hindu University, Varanasi-221005 (India)

*Corresponding author. Tel.: +919450145060

E-mail address: singvp@yahoo.co.in (V.P. Singh).

Table of Contents

Fig. S1 IR spectrum of NTH

Fig. S2 1HNMR spectra of NTH

Fig. S3 13C NMR spectra of NTH

Fig. S4 ESI-MS spectra of NTH

Fig. S5 (a) Excitation spectra of NTH (5 µM) in Tris-HCl buffer solution (10 mM, pH~7.4)

upon addition of one equivalents Al3+, slit width (5nm/5nm, 500 VMT) (b) Absorption

spectra of NTH (5 µM) in Tris-HCl buffer solution (10 mM, pH~7.4) on adding upto two

equivalents of Al3+.

Table S1 Selected bond lengths (Å) and bond angles (o) of optimized NTH

Table S2 Selected bond lengths (Å) and bond angles (o) of optimized NTH-Al3+ complex

Fig. S1 IR spectrum of NTH

Fig. S2 1HNMR spectra of NTH

Fig. S3 13C NMR spectra of NTH

Fig. S4 ESI-MS spectra of NTH

Fig. S5 (a) Excitation spectra of NTH (5 µM) in Tris-HCl buffer solution (10 mM, pH~7.4)

upon addition of one equivalents Al3+, slit width (5nm/5nm, 500 VMT) (b) Absorption

spectra of NTH (5 µM) in Tris-HCl buffer solution (10 mM, pH~7.4) on adding upto two

equivalents of Al3+.

Table S1 Selected bond lengths (Å) and bond angles (o) of optimized NTH

Bond Lengths

N(1)-C(2) 1.373 C(5)-O(1) 1.208

S(1)-C(2) 1.770 C(5)-N(3) 1.379

C(2)-N(2) 1.297 N(3)-N(4) 1.363

N(2)-C(3) 1.376 N(4)-C(6) 1.285

C(3)-C(1) 1.361 C(6)-C(7) 1.490

C(1)-C(4) 1.496 C(7)-C(8) 1.387

C(4)-C(5) 1.543 C(8)-O(2) 1.371

Bond Angles

N(1)-C(2)-N(2) 124.066 O(1)-C(5)-N(3) 124.865

C(2)-N(2)-C(3) 110.617 C(5)-N(3)-N(4) 120.735

N(2)-C(3)-C(1) 117.788 N(4)-C(6)-C(7) 117.175

C(1)-C(4)-C(5) 117.955 C(7)-C(8)-O(2) 118.251

C(4)-C(5)-O(1) 121.358

Table S2 Selected bond lengths (Å) and bond angles (o) of optimized NTH-Al3+ complex

Bond Lengths

C(5)-O(1) 1.702 N(4)-Al 1.409

C(5)-N(3) 1.444 O(2)-Al 1.836

N(3)-N(4) 1.341 O(3)-Al 1.735

N(4)-C(6) 1.632 Cl(1)-Al 1.507

C(8)-O(2) 1.356 Cl(2)-Al 1.507

O(1)-Al 1.503

Bond Angles

O(1)-Al-N(4) 94.827 O(3)-Al-O(2) 72.652

O(1)-Al-O(2) 166.034 O(3)-Al-N(4) 99.138

N(4)-Al-O(3) 171.760 N(4)-Al-Cl(1) 85.284

Cl(1)-Al-Cl(2) 176.807 O(3)-Al-Cl(1) 95.771

O(2)-Al-O(3) 93.382 O(2)-Al-Cl(2) 89.246