Heritage Science

Table 1 Experimentally determined Raman bands in the range of 170 to 1700 cm⁻¹ for 5,5′-DBI compared to the calculated B3LYP/6-31G** bands from DFT. Group symmetries for each matching band pair are given assuming C_2h symmetry for the molecule

From: Analytical characterization of 5,5′-dibromoindigo and its first discovery in a museum textile

Sym	DFT/cm⁻¹	Expt/cm⁻¹	Scaled/cm⁻¹	Sym	DFT/cm⁻¹	Expt/cm⁻¹	Scaled/cm⁻¹
B_g	173	178	171		935
A_g	275	273	273	B_g	972	961	966
A_g	315	315	313		976
	330			A_g	1074	1050	1067
	377			A_g	1151	1125	1144
A_g	417	409	414		1192
B_g	466	467	463	A_g	1244	1237	1236
	501			A_g	1266	1278	1258
B_g	571	562	567	A_g	1320	1346	1312
	579				1394
A_g	659	652	655	A_g	1412	1441	1404
	699			A_g	1479	1463	1470
	734				1503
A_g	785	765	780	A_g	1627	1582	1617
	800			A_g	1655	1627	1645
	832			A_g	1695	1698	1685
	873

Calculated values were scaled based on the linear regression fit of the experimental and calculated peak positions in Fig. 6

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