. Author manuscript; available in PMC: 2012 Sep 1.

Published in final edited form as: Bioorg Med Chem Lett. 2011 Apr 24;21(17):5033–5036. doi: 10.1016/j.bmcl.2011.04.087

Table 1.

Absorption maxima, molar absorption coefficients and molecular orbital energy calculation for diaryltetrazoles ^a

tetrazole	λ_max^b (nm)	ε₃₀₂ (M⁻¹ cm⁻¹)	ε₃₆₅ (M⁻¹ cm⁻¹)	ε₃₉₅ (M⁻¹ cm⁻¹)	HOMO^d (eV)	LUMO^d (eV)	Δ _LUMO-HOMO^d (eV)
p-amino ^c	310	20500	3500	N.D.	−5.66	−1.51	4.15
1	338	7103	11908	1935	−5.64	−1.40	4.24
2	324	16415	1813	1042	−5.57	−1.40	4.17
3	332	25838	907	682	−6.57	−2.22	4.35
4	346	28892	35177	6167	−5.41	−1.74	3.67
5	360	9035	30819	8184	−5.60	−1.99	3.61

UV-Vis was measured by dissolving tetrazoles in CHCl₃ to derive the final concentrations of 25 μM.

λ_max were derived from the wavelength region of 300 ~ 450 nm.

Data were taken from ref. 10.

DFT calculation were performed at the B3LYP/6-31G* level in vacuum using the SPARTAN’08 program.