Spectroscopic studies, quantum chemical investigations, and in silico and in vitro scrutiny of the diuretic drug trichlormethiazide adsorbed on AuNPs

Figure S1. Linear regression coefficient (R2) bond lengths of (A) Theoretical TCM and TCMA (B) Experimental and theoretical TCM (C) Experimental and theoretical TCMA and bond angles of (D) Theoretical TCM and TCMA (E) Experimental and theoretical TCM (F) Experimental and theoretical TCMA.

Figure S2. (A) Accumulation of electrons in the core, valence and Rydberg subshells. (B) Accumulation of charges in the individual atom.

Table S1. Optimized geometrical parameters of TCM and TCMA along with corresponding experimental data obtained by XRD.

Table S2. NHO directionality and “bond bending” (deviations from line of nuclear centers) of H-bonded NBOs of TCM and TCMA molecule.

Table S3. Second order perturbation theory analysis of Fock matrix in NBO basis.

Table S4. Calculated Fukui Functions (urn:x-wiley:09523499:media:jmr2939:jmr2939-math-0001, urn:x-wiley:09523499:media:jmr2939:jmr2939-math-0002, urn:x-wiley:09523499:media:jmr2939:jmr2939-math-0003) for atomic charges of TCM and TCMA molecules, using the Mulliken population analysis.

Table S5. Vibrational assignments for the TCM molecule.

Table S6. Assignments of major Surface Enhanced Raman peaks inside the cell.

Table S7. Information about cytotoxic effect.

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