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1 Supporting Information Tuning of Second-Order Nonlinear Optical Response Properties of Aryl-Substituted Boron-Dipyrromethene Dyes: Unidirectional Charge Transfer Coupled with Structural Tailoring Ramprasad Misra 1 * Department of Physical Chemistry Indian Association for the Cultivation of Science, Jadavpur, Kolkata , India 1 Present address: Department of Organic Chemistry, Weizmann Institute of Science, Rehovot 76100, Israel S1
2 Table - S1: The bond lengths (Å) and dihedral angle (in degree) of the molecule (1-6) as obtained using DFT (CAM-B3LYP functional) employing cc-pvtz and 6-31G(d,p) basis sets. The same bond lengths and dihedral angles for molecules (2-4) with MP2 theory with 6-31G(d,p) basis set are also reported. Theory/ Molecule DFT/ cc-pvtz DFT/6-31G(d,p) MP2/6-31G(d,p) S2
3 Table S2: The values of dipole moments (, Debye), av (a.u.) and total (a.u.) of Molecules (1-6) as obtained by using density functional theory (DFT) with CAM- B3LYP functional employing cc-pvtz and 6-31G(d,p) basis sets. The same parameters obtained for molecules (2-4) using MP2 calculations employing 6-31G(d,p) basis set are reported. The values of β vec and β vec /β total are also presented in the table. Molecule CAM-B3LYP/ cc-pvtz μ α av β total β vec β vec /β total Molecule CAM-B3LYP/ 6-31G(d,p) μ α av β total β vec β vec /β total Molecule MP2/ 6-31G(d,p) μ α av β total β vec β vec /β total S3
4 Table - S3: The HOMO LUMO energy gap (ev) of molecules (1-6) as obtained using DFT calculation, employing CAM-B3LYP functional with cc-pvtz and 6-31+G(d,p) basis sets. Corresponding β total values are also reported. Molecule cc-pvtz 6-31+G(d,p) Gap β total Gap β total S4
5 Table - S4: The x, y and z components of dipole moments (Debye) of molecules (1-6) along with the values of β x, β y and β z (equation vi) as obtained from DFT (CAM- B3LYP functional) calculation employing cc-pvtz and 6-31G(d,p) basis sets. The same parameters obtained for molecules (2-4) using MP2/6-31G(d,p) calculations are also reported. Molecule CAM-B3LYP/ cc-pvtz μ x μ y μ z β x β y β z Molecule CAM-B3LYP/ 6-31G(d,p) μ x μ y μ z β x β y β z Molecule MP2/ 6-31G(d,p) μ x μ y μ z β x β y β z S5
6 Figure S1: The ground state optimized geometries of molecule 1 as obtained using DFT, employing CAM-B3LYP functional and 6-31G(d,p) basis set. The x, y and z S6
7 Figure S2: The ground state optimized geometries of molecule 2 as obtained using DFT, employing CAM-B3LYP functional and 6-31G(d,p) basis set. The x, y and z S7
8 Figure S3: The ground state optimized geometries of molecule 3 as obtained using DFT, employing CAM-B3LYP functional and 6-31G(d,p) basis set. The x, y and z S8
9 Figure S4: The ground state optimized geometries of molecule 4 as obtained using DFT, employing CAM-B3LYP functional and 6-31G(d,p) basis set. The x, y and z S9
10 Figure S5: The ground state optimized geometries of molecule 5 as obtained using DFT, employing CAM-B3LYP functional and 6-31G(d,p) basis set. The x, y and z S10
11 Figure S6: The ground state optimized geometries of molecule 6 as obtained using DFT, employing CAM-B3LYP functional and 6-31G(d,p) basis set. The x, y and z S11
12 Figure S7: The ground state optimized geometries of molecule 1 as obtained using DFT, employing CAM-B3LYP functional and 6-31+G(d,p) basis set. The x, y and z S12
13 Figure S8: The ground state optimized geometries of molecule 2 as obtained using DFT, employing CAM-B3LYP functional and 6-31+G(d,p) basis set. The x, y and z S13
14 Figure S9: The ground state optimized geometries of molecule 3 as obtained using DFT, employing CAM-B3LYP functional and 6-31+G(d,p) basis set. The x, y and z S14
15 Figure S10: The ground state optimized geometries of molecule 4 as obtained using DFT, employing CAM-B3LYP functional and 6-31+G(d,p) basis set. The x, y and z S15
16 Figure S11: The ground state optimized geometries of molecule 5 as obtained using DFT, employing CAM-B3LYP functional and 6-31+G(d,p) basis set. The x, y and z S16
17 Figure S12: The ground state optimized geometries of molecule 6 as obtained using DFT, employing CAM-B3LYP functional and 6-31+G(d,p) basis set. The x, y and z S17
18 Figure S13: The ground state optimized geometries of molecule 7 as obtained using DFT, employing CAM-B3LYP functional and 6-31+G(d,p) basis set. The x, y and z S18
19 Figure S14: The ground state optimized geometries of molecule 8 as obtained using DFT, employing CAM-B3LYP functional and 6-31+G(d,p) basis set. The x, y and z S19
20 Figure S15: The ground state optimized geometries of molecule 9 as obtained using DFT, employing CAM-B3LYP functional and 6-31+G(d,p) basis set. The x, y and z S20
21 Figure S16: The ground state optimized geometries of molecule 10 as obtained using DFT, employing CAM-B3LYP functional and 6-31+G(d,p) basis set. The x, y and z S21
22 Figure S17: The ground state optimized geometries of molecule 11 as obtained using DFT, employing CAM-B3LYP functional and 6-31+G(d,p) basis set. The x, y and z S22
23 Figure S18: The ground state optimized geometries of molecule 12 as obtained using DFT, employing CAM-B3LYP functional and 6-31+G(d,p) basis set. The x, y and z S23
24 Figure S19: The ground state optimized geometries of molecule 13 as obtained using DFT, employing CAM-B3LYP functional and 6-31+G(d,p) basis set. The x, y and z S24
25 Figure S20: The ground state optimized geometries of molecule 14 as obtained using DFT, employing CAM-B3LYP functional and 6-31+G(d,p) basis set. The x, y and z S25
26 Figure S21: The ground state optimized geometries of molecule 2 as obtained using MP2 theory and 6-31G(d,p) basis set. The x, y and z coordinates are shown for reference. S26
27 Figure S22: The ground state optimized geometries of molecule 3 as obtained using MP2 theory and 6-31G(d,p) basis set. The x, y and z coordinates are shown for reference. S27
28 Figure S23: The ground state optimized geometries of molecule 4 as obtained using MP2 theory and 6-31G(d,p) basis set. The x, y and z coordinates are shown for reference. S28
29 Figure S24: The ground state optimized geometries of molecule 2 as obtained using MP2 theory and 6-31+G(d,p) basis set. The x, y and z coordinates are shown for reference. S29
30 Figure S25: The ground state optimized geometries of molecule 3 as obtained using MP2 theory and 6-31+G(d,p) basis set. The x, y and z coordinates are shown for reference. S30
31 Figure S26: The ground state optimized geometries of molecule 4 as obtained using MP2 theory and 6-31+G(d,p) basis set. The x, y and z coordinates are shown for reference. S31
32 Optimized Structures (CAM-B3LYP/cc-pVTZ) Molecule1 (CAM-B3LYP) #CAM-B3LYP/cc-pVTZ C C C C N C N C C C C C F B C C C C C C F C C C H H H H H H H H H H H H H H H H H H H S32
33 Molecule2 (CAM-B3LYP) #CAM-B3LYP/cc-pVTZ C C C C N C N C C C C F B C C C C C C F H H H H H H H H H H H S33
34 Molecule3 (CAM-B3LYP) #CAM-B3LYP/cc-pVTZ C C C C N C N C C C C F B C C C C C C F C N C H H H H H H H H H H H H H H H H S34
35 Molecule4 (CAM-B3LYP) #CAM-B3LYP/cc-pVTZ C C C C N C N C C C C F B C C C C C C F O N O H H H H H H H H H H S35
36 Molecule5 (CAM-B3LYP) #CAM-B3LYP/cc-pVTZ C C C C N C N C C C C F B C C C C C C C F C N C C C C H H H H H H H H H H H H H H H H H S36
37 H H H H H H H Molecule6 (CAM-B3LYP) #CAM-B3LYP/cc-pVTZ C C C C N C N C C C C F B C C C C C C C F O N O C C C H H H H H H H S37
38 H H H H H H H H H H H S38
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