Vibrational spectroscopy and DFT calculations of N,N '-dicyclohexylcarbodiimide

作者：Chowdhry Babur Z; Dines Trevor J^*; Leharne Stephen A; Ryall John P; Shadi Iqbal T; Withnall Robert

来源：Journal of Raman Spectroscopy, 2011, 42(2): 230-238.

DOI：10.1002/jrs.2674

• Raman spectroscopy
• IR spectroscopy
• N,N '-dicyclohexylcarbodiimide
• DFT calculations

Infrared (IR) and Raman spectra were obtained for N,N'-dicyclohexylcarbodiimide (DCC) in the solid state and in CHCl(3) solution. Structures and vibrational spectra of isolated, gas-phase DCC molecules with C(2) and C(i) symmetries, computed at the B3-LYP/cc-pVTZ level, show that the IR and Raman spectra provide convincing evidence for a C(2) structure in both the solid state and in CHCl(3) solution. Using a scaled quantum-chemical force field, these density functional theory calculations have provided detailed assignments of the observed IR and Raman bands in terms of potential energy distributions. Comparison of solid-state and solution spectra, together with a Raman study of the melting behaviour of DCC, revealed that no solid-state effects were evident in the spectra.

• 出版日期2011-2