CONFORMATIONAL FLEXIBILITY OF THE DI(1,3-DIAMINOPROPANE)COPPER(II) CATION .3. STRUCTURE DETERMINATION FOR TRANS-DIAQUABIS(1,3-DIAMINOPROPANE-N,N')COPPER(II) -DI(ORTHO-PHTHALATO-O)BIS(1,3-DIAMINOPROPANE-N,N') CUPRATE(II) MONOHYDRATE AND DFT CALCULATIONS FOR THE TRANS-DIAQUABIS(1,3-DIAMINOPROPANE-N,N')COPPER(II) CATION
Mr. Sundberg et R. Uggla, CONFORMATIONAL FLEXIBILITY OF THE DI(1,3-DIAMINOPROPANE)COPPER(II) CATION .3. STRUCTURE DETERMINATION FOR TRANS-DIAQUABIS(1,3-DIAMINOPROPANE-N,N')COPPER(II) -DI(ORTHO-PHTHALATO-O)BIS(1,3-DIAMINOPROPANE-N,N') CUPRATE(II) MONOHYDRATE AND DFT CALCULATIONS FOR THE TRANS-DIAQUABIS(1,3-DIAMINOPROPANE-N,N')COPPER(II) CATION, Inorganica Chimica Acta, 254(2), 1997, pp. 259-265
The structure of trans-diaquabis(1,3-diaminopropane-N,N')copper(II) ht
halato-O)bis(1,3-diaminopropane-N,N')cuprate(II) dihydrate was determi
ned by single crystal X-ray diffraction methods. The compound crystall
ises in the triclinic system, space group P (1) over bar (No. 2) with
a=7.233(2), b=10.187(2), c=12.905(2) Angstrom, alpha=81.70(2), beta=82
.08(2) and gamma=81.03(2)degrees, and V=922.8(3) Angstrom(3). The stru
cture consists of cationic and anionic monomeric coordination units an
d a crystal water molecule. Both of the coordination units contain a c
entrosymmetric [Cu(tn)(2)](2+) moiety (tn=1,3-diaminopropane). In the
cationic unit the axial sites are occupied by water molecules, whereas
in the anionic unit there are doubly deprotonated ortho-phthalate ani
ons in the axial positions. The respective Cu-O bond lengths are quite
long, 2.618(2) and 2.622(2) Angstrom. The six-membered chelate rings
formed by the Cu-II ion and tn display a chair conformation. In the an
ionic complex unit the rings are less puckered. The geometry of the ca
tionic species was optimised by DFT methods and it was found to be mor
e stable than a five-coordinated species with a non-coordinated water
by 77.4 kJ mol(-1).