TY - JOUR
T1 - Isomerization and intermolecular solute-solvent interactions of ethyl isocyanate
T2 - Ultrafast infrared vibrational echoes and linear vibrational spectroscopy
AU - Levinger, Nancy E.
AU - Davis, Paul H.
AU - Behera, Pradipta Kumar
AU - Myers, D. J.
AU - Stromberg, Christopher
AU - Fayer, M. D.
PY - 2003/1/15
Y1 - 2003/1/15
N2 - The dynamics of ethyl isocyanate (EIC) in the solvent, 2-methylpentane (2MP), are investigated by examining the temperature dependences of the isocyanate (N=C=O) antisymmetric stretching mode's absorption spectrum and ultrafast infrared vibrational echo decay. By combining the spectral data and the vibrational echo data, an interesting picture of the EIC dynamics emerges. As such, electronic structure calculations of the isolated molecule show that trans and gauche forms should be stable, while the cis conformation is a saddle point on the potential surface.
AB - The dynamics of ethyl isocyanate (EIC) in the solvent, 2-methylpentane (2MP), are investigated by examining the temperature dependences of the isocyanate (N=C=O) antisymmetric stretching mode's absorption spectrum and ultrafast infrared vibrational echo decay. By combining the spectral data and the vibrational echo data, an interesting picture of the EIC dynamics emerges. As such, electronic structure calculations of the isolated molecule show that trans and gauche forms should be stable, while the cis conformation is a saddle point on the potential surface.
UR - http://www.scopus.com/inward/record.url?scp=0037439723&partnerID=8YFLogxK
U2 - 10.1063/1.1527926
DO - 10.1063/1.1527926
M3 - Article
AN - SCOPUS:0037439723
SN - 0021-9606
VL - 118
SP - 1312
EP - 1326
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 3
ER -