INVESTIGADORES
ROMANO Rosana Mariel
artículos
Título:
S-ethyl thiochloroformate, ClC(O)SCH2CH3: Unusual conformational properties?
Autor/es:
SONIA E. ULIC; E. MABEL COYANIS; ROSANA M. ROMANO; CARLOS O. DELLA VÉDOVA
Revista:
SPECTROCHIMICA ACTA A: MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Referencias:
Año: 1998 vol. 54 p. 695 - 705
ISSN:
0584-8539
Resumen:
The conformational equilibrium of S-ethyl thiochloroformate, ClC(O)SCH2CH3, was determined by vibrational
spectroscopy (FTIR and FTRaman spectra), ab initio and density functional theory calculations (HF:3-21G*,
HF:6-31G* and B3PW91:6-31G*). The evaluation of experimental and theoretical results suggests the existence of
two conformers syn, gauche (CO double bond syn with respect to the SC single bond and CS single bond gauche
two conformers syn, gauche (CO double bond syn with respect to the SC single bond and CS single bond gauche
HF:6-31G* and B3PW91:6-31G*). The evaluation of experimental and theoretical results suggests the existence of
two conformers syn, gauche (CO double bond syn with respect to the SC single bond and CS single bond gauche
two conformers syn, gauche (CO double bond syn with respect to the SC single bond and CS single bond gauche
spectroscopy (FTIR and FTRaman spectra), ab initio and density functional theory calculations (HF:3-21G*,
HF:6-31G* and B3PW91:6-31G*). The evaluation of experimental and theoretical results suggests the existence of
two conformers syn, gauche (CO double bond syn with respect to the SC single bond and CS single bond gauche
two conformers syn, gauche (CO double bond syn with respect to the SC single bond and CS single bond gauche
HF:6-31G* and B3PW91:6-31G*). The evaluation of experimental and theoretical results suggests the existence of
two conformers syn, gauche (CO double bond syn with respect to the SC single bond and CS single bond gauche
two conformers syn, gauche (CO double bond syn with respect to the SC single bond and CS single bond gauche
S-ethyl thiochloroformate, ClC(O)SCH2CH3, was determined by vibrational
spectroscopy (FTIR and FTRaman spectra), ab initio and density functional theory calculations (HF:3-21G*,
HF:6-31G* and B3PW91:6-31G*). The evaluation of experimental and theoretical results suggests the existence of
two conformers syn, gauche (CO double bond syn with respect to the SC single bond and CS single bond gauche
two conformers syn, gauche (CO double bond syn with respect to the SC single bond and CS single bond gauche
HF:6-31G* and B3PW91:6-31G*). The evaluation of experimental and theoretical results suggests the existence of
two conformers syn, gauche (CO double bond syn with respect to the SC single bond and CS single bond gauche
two conformers syn, gauche (CO double bond syn with respect to the SC single bond and CS single bond gauche
:3-21G*,
HF:6-31G* and B3PW91:6-31G*). The evaluation of experimental and theoretical results suggests the existence of
two conformers syn, gauche (CO double bond syn with respect to the SC single bond and CS single bond gauche
two conformers syn, gauche (CO double bond syn with respect to the SC single bond and CS single bond gauche
:6-31G* and B3PW91:6-31G*). The evaluation of experimental and theoretical results suggests the existence of
two conformers syn, gauche (CO double bond syn with respect to the SC single bond and CS single bond gauchesyn, gauche (CO double bond syn with respect to the SC single bond and CS single bond gauche
with respect to the CC single bond, respectively) and syn, anti, being the former most stable one. The existence of
this rotational isomerism is rather unexpected for this thioester compound, owing to the known conformational
equilibrium reported for some thioesters that depends on the ClCSC torsion angle. Photolysis products of the
compound irradiated in adequate inert gas matrices were identified as CO, SCO, C2H5SCl and C2H5Cl.
this rotational isomerism is rather unexpected for this thioester compound, owing to the known conformational
equilibrium reported for some thioesters that depends on the ClCSC torsion angle. Photolysis products of the
compound irradiated in adequate inert gas matrices were identified as CO, SCO, C2H5SCl and C2H5Cl.
syn, anti, being the former most stable one. The existence of
this rotational isomerism is rather unexpected for this thioester compound, owing to the known conformational
equilibrium reported for some thioesters that depends on the ClCSC torsion angle. Photolysis products of the
compound irradiated in adequate inert gas matrices were identified as CO, SCO, C2H5SCl and C2H5Cl.2H5SCl and C2H5Cl.
