Table 2. Open in new tab Optimized... | Oxford Academic

Table 2.

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Optimized selected dihedral angles and Intramolecular charge transfer (ICT) of the studied molecules obtained by B3LYP/6-3IG level in the gas and solvent phases

Dye	dihedral angles in A⁰				Intramolecular charge transfer (ICT)
Dye	Gas		solvent		gas	solvent
OD1	π-A	−169.58	CM-A	116.12	0.00	5.00 × 10⁻⁸
OD1	D-π	116.70	CM-D	−175.26	0.00	5.00 × 10⁻⁸
OD2	π-A	121.18	CM-A	120.22	5.26 × 10⁻⁸	0.00
OD2	D-π	−166.48	CM-D	−171.25	5.26 × 10⁻⁸	0.00
OD3	π-A	35.07	CM-A	−116.49	2.56 × 10⁻⁸	2.62 × 10⁻¹⁸
OD3	D-π	145.74	CM-D	147.12	2.56 × 10⁻⁸	2.62 × 10⁻¹⁸
OD4	π-A	−120.38	CM-A	−119.73	9.91 × 10⁻¹⁹	5.71 × 10⁻⁸
OD4	D-π	13.49	CM-D	−170.71	9.91 × 10⁻¹⁹	5.71 × 10⁻⁸
OD5	π-A	−122.18	CM-A	−120.29	−2.50 × 10⁻⁸	−2.50 × 10⁻⁸
OD5	D-π	146.61	CM-D	−146.81	−2.50 × 10⁻⁸	−2.50 × 10⁻⁸
OD6	π-A	−131.12	CM-A	−124.35	0.00	2.38 × 10⁻⁸
OD6	D-π	−170.95	CM-D	−177.19	0.00	2.38 × 10⁻⁸

Dye	dihedral angles in A⁰				Intramolecular charge transfer (ICT)
Dye	Gas		solvent		gas	solvent
OD1	π-A	−169.58	CM-A	116.12	0.00	5.00 × 10⁻⁸
OD1	D-π	116.70	CM-D	−175.26	0.00	5.00 × 10⁻⁸
OD2	π-A	121.18	CM-A	120.22	5.26 × 10⁻⁸	0.00
OD2	D-π	−166.48	CM-D	−171.25	5.26 × 10⁻⁸	0.00
OD3	π-A	35.07	CM-A	−116.49	2.56 × 10⁻⁸	2.62 × 10⁻¹⁸
OD3	D-π	145.74	CM-D	147.12	2.56 × 10⁻⁸	2.62 × 10⁻¹⁸
OD4	π-A	−120.38	CM-A	−119.73	9.91 × 10⁻¹⁹	5.71 × 10⁻⁸
OD4	D-π	13.49	CM-D	−170.71	9.91 × 10⁻¹⁹	5.71 × 10⁻⁸
OD5	π-A	−122.18	CM-A	−120.29	−2.50 × 10⁻⁸	−2.50 × 10⁻⁸
OD5	D-π	146.61	CM-D	−146.81	−2.50 × 10⁻⁸	−2.50 × 10⁻⁸
OD6	π-A	−131.12	CM-A	−124.35	0.00	2.38 × 10⁻⁸
OD6	D-π	−170.95	CM-D	−177.19	0.00	2.38 × 10⁻⁸

Table 2.

Open in new tab

Optimized selected dihedral angles and Intramolecular charge transfer (ICT) of the studied molecules obtained by B3LYP/6-3IG level in the gas and solvent phases

Dye	dihedral angles in A⁰				Intramolecular charge transfer (ICT)
Dye	Gas		solvent		gas	solvent
OD1	π-A	−169.58	CM-A	116.12	0.00	5.00 × 10⁻⁸
OD1	D-π	116.70	CM-D	−175.26	0.00	5.00 × 10⁻⁸
OD2	π-A	121.18	CM-A	120.22	5.26 × 10⁻⁸	0.00
OD2	D-π	−166.48	CM-D	−171.25	5.26 × 10⁻⁸	0.00
OD3	π-A	35.07	CM-A	−116.49	2.56 × 10⁻⁸	2.62 × 10⁻¹⁸
OD3	D-π	145.74	CM-D	147.12	2.56 × 10⁻⁸	2.62 × 10⁻¹⁸
OD4	π-A	−120.38	CM-A	−119.73	9.91 × 10⁻¹⁹	5.71 × 10⁻⁸
OD4	D-π	13.49	CM-D	−170.71	9.91 × 10⁻¹⁹	5.71 × 10⁻⁸
OD5	π-A	−122.18	CM-A	−120.29	−2.50 × 10⁻⁸	−2.50 × 10⁻⁸
OD5	D-π	146.61	CM-D	−146.81	−2.50 × 10⁻⁸	−2.50 × 10⁻⁸
OD6	π-A	−131.12	CM-A	−124.35	0.00	2.38 × 10⁻⁸
OD6	D-π	−170.95	CM-D	−177.19	0.00	2.38 × 10⁻⁸

Dye	dihedral angles in A⁰				Intramolecular charge transfer (ICT)
Dye	Gas		solvent		gas	solvent
OD1	π-A	−169.58	CM-A	116.12	0.00	5.00 × 10⁻⁸
OD1	D-π	116.70	CM-D	−175.26	0.00	5.00 × 10⁻⁸
OD2	π-A	121.18	CM-A	120.22	5.26 × 10⁻⁸	0.00
OD2	D-π	−166.48	CM-D	−171.25	5.26 × 10⁻⁸	0.00
OD3	π-A	35.07	CM-A	−116.49	2.56 × 10⁻⁸	2.62 × 10⁻¹⁸
OD3	D-π	145.74	CM-D	147.12	2.56 × 10⁻⁸	2.62 × 10⁻¹⁸
OD4	π-A	−120.38	CM-A	−119.73	9.91 × 10⁻¹⁹	5.71 × 10⁻⁸
OD4	D-π	13.49	CM-D	−170.71	9.91 × 10⁻¹⁹	5.71 × 10⁻⁸
OD5	π-A	−122.18	CM-A	−120.29	−2.50 × 10⁻⁸	−2.50 × 10⁻⁸
OD5	D-π	146.61	CM-D	−146.81	−2.50 × 10⁻⁸	−2.50 × 10⁻⁸
OD6	π-A	−131.12	CM-A	−124.35	0.00	2.38 × 10⁻⁸
OD6	D-π	−170.95	CM-D	−177.19	0.00	2.38 × 10⁻⁸