Geometry & MOs

Info

ID:	11682
PubChem CID:	119143
Reduced:	TiO6C24H28 (1)
Stoich.:	AB6C24D28 (1)
Weight, g/mol:	460.13653
ΔH_f, kcal/mol:	-252.51
Dipole, Da:	9.93
IP(EA), eV:	-7.86(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethanolate;3-oxo-1-phenylbut-1-en-1-olate;titanium(4+)

Drug info:

PubChemData

Smile

CC[O-].CC[O-].CC(=O)C=C(C1=CC=CC=C1)[O-].CC(=O)C=C(C1=CC=CC=C1)[O-].[Ti+4]

DOS

IR

Vibrations