''
Formula:

C8 H10 Cl3 P Ti

Crystal density:

1.73 g/cc

Color:

orange

Database ID:

447

COD ID:

4074602

Publication details:

Slip−Inversion−Slip Mechanism of Phosphametallocene Isomerization. Spectroscopic Characterization of an (\h1-Phospholyl)titanium Complex. Synthesis and Structures of Chiral Mono(phospholyl)titanium Complexes

Publisher:

Organometallics, 2006, vol: 25, page: 1079

Version History:

No changes

Crystallographic Information

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a 6.7877(9)
b 6.9647(9)
c 12.9311(17)
α 102.390(2)
β 92.824(2)
γ 109.062(2)
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Symmetry properties

Hermann-Mauguin symmetry space group P -1
Hall symmetry space group -P 1
Space group IT number 2

Band structure and density of states

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* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Indirect band gap DFT GGA* (eV) 1.9924
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  8.4
Effective heavy hole mass (me)  8.4
Effective electron mass (me)  17.32
Special points in the Brillouin zone
Density of states filters
Specie l m

Input files for DFT calculations (VASP)

Self-consistent
INCAR.gz POSCAR.gz KPOINTS.gz
Band structure
INCAR.gz POSCAR.gz KPOINTS.gz
Density of states
INCAR.gz POSCAR.gz KPOINTS.gz

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