Table 1 For specific vibrational modes, the comparison of experimental IR results and theoretical results calculated by DFT.

From: Reversible colossal barocaloric effect dominated by disordering of organic chains in (CH3–(CH2)n−1–NH3)2MnCl4 single crystals

Vibration mode

Wavenumber (cm−1)

298 K exp.

320 K exp.

298 K calc.

320 K calc.

CH2 scissoring

1462, 1473

1467

1488, 1496

1496

NH3 asymmetric bending

1584

1577

1577

1562

C–NH3+

1881

1837

1875

1871

CH3 symmetric deforming

1373

1378

1378

1389

CH3 asymmetric stretching

2953

2957

2932

2944

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