. Author manuscript; available in PMC: 2021 Dec 28.

Published in final edited form as: J Phys Chem B. 2020 Dec 16;124(52):11835–11842. doi: 10.1021/acs.jpcb.0c09498

Table 1.

Fit Charge Redistribution Parameters for LC in Dry Ethanol at 77 K^a

transition	λ_max (nm)	ε_max (M⁻¹ cm⁻¹)	$T r Δ {\bar{\bar{α}}}_{f i} (Å^{3})$	${\vec{m}}_{f i} \cdot Δ {\bar{\bar{α}}}_{f i} \cdot {\vec{m}}_{f i} (D^{2} \cdot Å^{3})$	$\| Δ {\vec{μ}}_{f i} \| (D)$	ς_A (deg)
S₁₀	387 ± 2	8500 ± 100	5.9 ± 0.6	1.1 ± 0.6	0.97 ± 0.03	30 ± 11
S₃₀	344 ± 2	8000 ± 100	38 ± 3	28 ± 4	2.2 ± 0.1	23 ± 9

Transitions are assigned on the basis of time-dependent DFT (TD-DFT) calculations.