Skip to content
Research Article Open access CC BY 4.0

Beryllium (II) Chloride Complexes with Phosphoryl Ligands: A DFT Study

K. Essalah, M. A. K. Sanhoury, M. T. Ben Dhia, M. R. Khaddar

International Research Journal of Pure and Applied Chemistry · pp. 38–46 · Published 26 Feb 2021

10.9734/irjpac/2021/v22i130366

Abstract

Beryllium complexes of the types [BeCl2L2] (L = (Me2N)3P(O) (1), (Me2N)2P(O)F (2), Me2NP(O)F2 (3) and P(O)F3 (4)) have been theoretically studied by means of DFT geometry optimization and NMR chemical shift calculations (B3LYP/6-31G(d)). A good correlation was found between calculated and experimental data for complex 2. On going from complex 1 to 4, the Be-L bond underwent considerable lengthening, while that of Be-Cl was shortened (Be-O: 1.646 in 1 vs. 1.740 A° in 4; Be-Cl: 2.043 in 1 vs. 1.953 A° in 4). In the same way, the Be-O-P bond angle was found to decrease from 135° for 1 to 124° for 4. The trends are in good agreement with the calculated metal-ligand binding energies of complexes 1-4. Interestingly, the structural changes are accompanied by increased 9Be chemical shifts towards higher frequencies as the Me2N groups in the ligand are substituted by fluorine atoms. The results were compared to corresponding complexes with tin (IV) chloride, [SnCl4L2]. The theoretical data showed that the use of the 6-31G* basis set could efficiently predict the 9Be NMR chemical shifts in the complexes [BeCl2L2].

Phosphoryl ligand beryllium (II) chloride HMPA shielding constant 9Be NMR DFT/B3LYP.

References (6)

  1. 1 Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules [DOI]
  2. 2 Potential binding modes of beryllium with the class II major histocompatibility complex HLA-DP: a combined theoretical and structural database study [DOI]
  3. 3 Synthesis, spectroscopic studies and structural systematics of phosphine oxide complexes with Group II metal (beryllium–barium) nitrates [DOI]
  4. 4 Synthesis and characterization of novel intramolecularly O,C,O-coordinated heteroleptic organostannylenes and their tungstenpentacarbonyl complexes [DOI]
  5. 5 The 1∶1 and 2∶1 complexes of diethyl ether with tin tetrachloride and their stability, studied by 119Sn NMR spectroscopy† [DOI]
  6. 6 Hydrogen bonding in Be[C2(COO)2]·4H2O—A neutron diffraction study at 15 K [DOI]

Cited by 0

No indexed citations yet.

Article metrics

Real usage data collected on this platform.

7

Page views

0

PDF downloads

0

Outbound clicks

0

Citations

Views over time

Views by country

Approximate, from request IP at view time — not citizenship or institution. Countries with fewer than 5 views are grouped as "Other".

Traffic sources

Referring site, by host.

Views and downloads exclude known bots/crawlers. Citations combines this platform's own DOI-resolved index with each external source's own reported total — see Cited by above for individually listed citing works. Last refreshed 0 seconds ago.