Formula Unicode styled:
[Ta(NEt₂)₅]
Compound name(s):
pentakis(Diethylamide)-tantalum
Central atom:
Charge on formula unit (QN):
0
Attached groups:
Compound type:
Notes:
The five NEt2 groups as a square-based pyramidal set are classified as X5L4 (neutral representation, 13 electrons, σ and π-bonding) for the d-block metal rather than X5L5 groups). The highest overall symmetry is C2v rather than C4v because of the nitrogen substituents. The apical σ and π orbitals are A1 and B2 while the basal σ and π orbitals are 2A1 + 2A2 + 2B1 + 2B2. One of the two A2 orbitals is non-bonding as the metal orbitals have just one A2 (the dxy). This reduces the electrons donated by the five NEt2 groups from 15 to 13, hence X5L4. Therefore the overall EN number is 18 (5 + 13) and not 20. See:
- K. Hagen, C.J. Holwill, D.A. Rice, and J.D. Runnacles, Inorg. Chem., 1992; 31, 4733-4736, https://pubs.acs.org/doi/pdf/10.1021/ic00049a004.
DOI link to literature report:
Crystal data CSD link:
Crystal data ICSD link:
Valence Number (VN) = 𝘹 + 2𝘻 :
Coordination Number (CN, sum of attached group denticities):
Oxidation Number (ON) (Roman numerals):
Electron Number (EN) = 𝘮 + 𝘹 +2𝘭:
Bond number (BN) = 𝘹 + 𝘭 + 𝘻:
9
[MLXZ]𝘲 class:
[MX5L4]
MLXZ class (ENC, equivalent neutral class):
MX5L4
Summary of calculated classifications:
Ta«V5C5OVE18B9Z0X5L4»
𝘥-electron configuration = 𝘮 – VN:
d0
𝘥-electron configuration = 𝘮 – ON:
d10
𝘥-electron configuration = 𝘮 – VN – 𝘲 from [MLXZ]𝘲:
d0
Attached atoms:
N5
Phase:
InChIKey (see www.inchi-trust.org):
MTHYQSRWPDMAQO-UHFFFAOYSA-N