A CASSCF/ACPF study of spectroscopic properties of FeS and FeS− and the photoelectron spectrum of FeS−

Hübner, Olaf; Termath, Volker; Berning, Andreas; Sauer, Joachim

doi:10.1016/s0009-2614(98)00792-1

Cited by 37 publications

(52 citation statements)

References 30 publications

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“…The observed rotational constant B 0 of 6106.16 (10) MHz is well compared with the predicted value of 6058 MHz for B e , which is calculated from r e of 2.025 A (CASSCF) [19]. Almost the same r e of 2.03-2.04 A (CASSCF, DFT-B3LYP) is obtained by other ab initio calculation [20].…”

Section: Molecular Constantssupporting

confidence: 78%

“…Other ab initio calculation [20] predicts x e to be 519 cm À1 (CASSCF/ACPF) and $530 cm À1 (DFT-B3LYP). In addition, DeVore and Franzen [17] reported x 0 of FeS in OCS and Ar matrices to be 539 and 542 cm À1 , respectively.…”

Section: Molecular Constantsmentioning

confidence: 97%

“…According to the photoelectron spectroscopy of FeS [18], the order and energies of the electronic states are as follows: 0 eV ( 5 D), 0.49 eV ( 5 R þ ), 0.66 eV ( 3 R þ ), and 1.03 eV ( 5 D), where they thought that the ground electronic state of FeS À was 4 D. On the other hand, the detailed ab initio calculations (CASSCF/ACPF) [20] predicted that the ground electronic state of FeS À was 6 D. They reassigned the bands obtained with the photoelectron spectroscopy based on their calculations. The order and energies of the electronic states of FeS obtained were 0-0.1 eV ( 5 R þ , 5 D, 7 R þ ), 0.49 eV ( 5 P, 5 U), 0.66 eV ( 7 P, 7 U), and 1.03 eV ( 5 R À , 7 D).…”

Section: Electronic States Of Fesmentioning

confidence: 99%

“…DeVore and Franzen [17] studied vibrational spectra of FeS in Ar and OCS matrices, and Zhang et al [18] measured photoelectron spectra. Few quantum chemical calculations are available for its bond length (r e ), harmonic frequency (x e ), dissociation energy (D 0 ), and dipole moment (l) [19][20][21]. H€ ubner et al [20], who report high-level calculations for the electronic energy levels of FeS as well as an interpretation of the photoelectron spectrum [18], strongly suggest that its state order near the ground state is 5 R þ (0.0 eV), 5 D (0.13 eV), and 7 R þ (0.26 eV).…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

The microwave spectrum of the FeS radical

Takano¹,

Yamamoto

Saito

2004

Journal of Molecular Spectroscopy

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Section: Molecular Constantssupporting

confidence: 78%

Section: Molecular Constantsmentioning

confidence: 97%

Section: Electronic States Of Fesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

The microwave spectrum of the FeS radical

Takano¹,

Yamamoto

Saito

2004

Journal of Molecular Spectroscopy

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“…The ground state of FeS is proved to be 5 4, in analogy with the ground state of FeO [23]. However, in a recent calculation, Hübner et al [24] found a 5 P + ground state for FeS, and the 5 4 state is predicted to be very closely spaced. The DFT calculations of FeS þ=0=À 2 2 cluster were carried out by Schröder et al [25], and the results show that FeS À 2 has an open ground state structure with electronic state ( 6 A 1 ), Fe-S bond 2.12 Å and \SFeS angle of 166.7°.…”

Section: Introductionmentioning

confidence: 95%

Evolution of the structure and electronic properties of neutral and anion (n=1–7, μ=0, −1) clusters: A comprehensive analysis

Ding

Kuang

Shao

et al. 2013

Journal of Alloys and Compounds

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Energies and Spin States of FeS^0/−, FeS₂^0/−, Fe₂S₂^0/−, Fe₃S₄^0/−, and Fe₄S₄^0/− Clusters

Wang

et al. 2013

ChemPhysChem

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Bridging of p-t-butylthiacalix[4]arene with ethylene glycol ditosylates gave diametrically bridged thia-calix[4]monocrowns-4 and-5, 1,2-alternate thiacalix[4]biscrowns-4 and-5 and 1,3-alternate thiacalix[4]biscrown-5, dependent on the metal carbonate used. They show excellent extraction ability towards Ag + cations. In the past we have shown that diametrically bridged calix[4]crowns are excellent ionophores for alkali metal cations such as K + and Cs + , depending on the confor-mation and crown ether bridge. 1,2 Proximally bridged calix[4]crowns have been obtained, but only in relatively low yield (<40%). 3,4 Thiacalix[4]arene is an interesting novel member of the calixarene family. 5,6 Unsubstituted thiacalix[4]arene is able to complex various transition metals, due to the presence of the bridging sulfur atoms. 7 The participation of sulfur in the complexation has been observed in X-ray crystal structures of complexes with alkali metal cations. 8 The com-plexation properties of thiacalix[4]arenes can be altered, both by functionalizing the lower rim with ligating sites or by oxidation of the bridging sulfur atoms. 9-12 The groups of Vicens 13 and Bitter 14 have reported the synthesis of the diametrically substituted thia-calix[4]biscrowns-5 and-6. To the best of our knowledge only two proximally bridged thia-calix[4]crowns have been reported; a cyclic phosphorous diester amide and a lactone. 15-17 In this communication we present our preliminary results of a systematic study on thiacalix[4](bis)crown formation using ethylene glycols of varying chain lengths and different metal carbonates. With different metal car-bonates different products were obtained. The 1,2-alternate thiacalix[4]biscrowns 4 and 5 were obtained under mild conditions. The reactions of thiacalix[4]arene 18 1 with tri-or tetra-ethylene glycol ditosylates 2 and 3 in acetonitrile were systematically studied by varying the metal carbonate, reaction time, etc. 19 With 4 equiv. of Cs 2 CO 3 after 6 h, reaction of 1 with 2 (1.8 equiv.) exclusively afforded the 1,2-alternate thia-calix[4]biscrown-4 4 in 72% yield upon precipitation of the crude reaction mixture with methanol/acetone. Also the reaction of 1 and 3 (1.8 equiv.) with 4 equiv. of base gave a fast reaction (12 h, 100% conversion). The reaction gave a mixture of the 1,2-alternate thia-calix[4]biscrown-5 5 and the corresponding 1,3-alternate isomer 6. The pure thiacalix[4]biscrown-5 isomers 5 (27%) and 6 (15%) were isolated by fractional precipitation from methanol/acetone mixtures. Surprisingly, the proximal thiacalix[4]biscrowns-4 and-5 were only obtained in the 1,2-alternate conformation. The corresponding proximally substituted thiacalix[4]monocrown and proximally substituted cone thiacalix[4]biscrown compounds could not be detected. Compounds 4 and 5 were characterized by NMR (1 H and 13 C) and MS. 20,21 Definite proof for the 1,2-alternate thiacalix[4]biscrown-5 5 was obtained by an X-ray crystal structure (Fig. 1). 22

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A CASSCF/ACPF study of spectroscopic properties of FeS and FeS− and the photoelectron spectrum of FeS−

Cited by 37 publications

References 30 publications

The microwave spectrum of the FeS radical

The microwave spectrum of the FeS radical

Evolution of the structure and electronic properties of neutral and anion (n=1–7, μ=0, −1) clusters: A comprehensive analysis

Energies and Spin States of FeS^0/−, FeS₂^0/−, Fe₂S₂^0/−, Fe₃S₄^0/−, and Fe₄S₄^0/− Clusters

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A CASSCF/ACPF study of spectroscopic properties of FeS and FeS− and the photoelectron spectrum of FeS−

Cited by 37 publications

References 30 publications

The microwave spectrum of the FeS radical

The microwave spectrum of the FeS radical

Evolution of the structure and electronic properties of neutral and anion (n=1–7, μ=0, −1) clusters: A comprehensive analysis

Energies and Spin States of FeS0/−, FeS20/−, Fe2S20/−, Fe3S40/−, and Fe4S40/− Clusters

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Energies and Spin States of FeS^0/−, FeS₂^0/−, Fe₂S₂^0/−, Fe₃S₄^0/−, and Fe₄S₄^0/− Clusters