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Inorganic Chemistry Communications

Volumn 13, Issue 5, 2010, Pages 593-598

Complexation and structural studies of a sulfonamide aza-15-crown-5 derivative

(5) Ioannidis, Marie a Gentleman, Alexander S a Ho, Lam a Lincoln, Stephen F a Sumby, Christopher J a

a UNIVERSITY OF ADELAIDE (Australia)

Author keywords

Alkali metals; Azacrown ether; Host guest chemistry; Lariat ether; Supramolecular chemistry

Indexed keywords

EID: 77952129100 PISSN: 13877003 EISSN: None Source Type: Journal
DOI: 10.1016/j.inoche.2010.02.011 Document Type: Article

Times cited : (6)

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- 2 0.1097 (all data), GOF 1.047. The azo moiety of the structure is disordered with another E form of the structure present in the crystal (major component 68%; minor component 32%). The two restraints are used to maintain appropriate distances for the minor disorder component.

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- Caution! Whilst no problems were encountered in the course of this work, perchlorate salts are strong oxidising agents and are potentially explosive and should be handled on a small scale with appropriate care.
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30
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- Selected details of data collection and structure refinement for compound [Na(1)(H2O)]2(ClO4)2: Formula C22H31ClN3NaO11S, monoclinic, space group P21/n, Mr 604.00, orange rod, 0.30 × 0.10 × 0.10 mm, a, 10.202(3, b, 25.310(7, c, 10.439(3) Å, β, 96.411(4, V, 2678.7(12) Å3, Z, 4, Dcalcd, 1.498 g cm- 3, μ, 0.301 cm- 1, 2θ, 55° data collected 20598, unique data 6089 (Rint, 0.031, obs. data [I > 2σ(I, 5048, no. parameters 353, no. restraints 2, R1 0.0355 (obs. data, wR2 0.0846 (all data, GOF 1.045. The coordinated water molecule in the structure was modeled as being disordered over two sites O33, 80, O34, 20
- 2 0.0846 (all data), GOF 1.045. The coordinated water molecule in the structure was modeled as being disordered over two sites (O33, 80%; O34, 20%).

31
- 77952227349
- Geometry optimisations and harmonic vibrational frequency calculations were performed using the ab-initio Hartree-Fock (HF) method and the B3LYP density functional in the Gaussian '03 suite of programs.[16] The harmonic vibrational frequency calculations were performed to ensure that the optimised structures were indeed true minima (0 imaginary frequencies, All atoms were treated with the split-valence double-zeta 6-31 g Pople-type basis set. Calculations involving the addition of diffuse and polarisation functions to this basis set were also performed on the E and Z-Isomers of compound [Na1, but were found to yield very similar results to the 6-31 g basis set. Due to this and the large increase in calculation time upon the addition of these functions to the basis set, further calculations were performed with the standard 6-31 g basis set
- +, but were found to yield very similar results to the 6-31 g basis set. Due to this and the large increase in calculation time upon the addition of these functions to the basis set, further calculations were performed with the standard 6-31 g basis set.

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