Crystal structure, nuclear magnetic resonance spectroscopy and individual gauge for localised orbitals (IGLO) calculations of C6H4P2S6, a new tetrathiadiphosphorinane, and comparison with related P–S compounds

Großmann, G.; Beckmann, H.; Rademacher, О.; Krüger, Kerstin; Ohms, G.

doi:10.1039/dt9950002797

Cited by 17 publications

(11 citation statements)

References 28 publications

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“…As a general trend, the 13 C NMR signals of all the complexes show up at higher fields relative to the corresponding signals in the spectra of the ligands. Similar trends were reported for structurally related compounds (26)(27)(28)(29)(30)(31)(32).…”

Section: Nmr Spectroscopysupporting

confidence: 84%

The Syntheses and Characterization of New Dithiophosphonates derived from Novel 2,4-Bis(methoxytolyl)-1,3-dithia-2,4-diphosphetane 2,4- disulfides and Their Ni(II) Complexes

Sağlam¹,

Bulat²,

Yılmaz³

2020

Journal of the Turkish Chemical Society Section A: Chemistry

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Two novel perthiophosphonic acid anhydrides, 2,4-bis(R x,y)-1,3-dithia-2,4-diphosphetane 2,4disulfide [(R x,y-P(S)S)2; R x =3-methoxytolyl (SAV-B1) and R y =2-methoxytolyl (SAV-B2)] were synthesized. From the reaction of SAV-B1 and SAV-B2 with alcohols, four new dithiophosphonic acids [HS2P(R x,y)(ORn)] (Rn; R1=ethyl R2=2-propyl) were prepared. These acids were converted to corresponding ammonium salts, [NH4][S2P(R x,y)(ORn)]. The ammonium salts were further reacted with NiCl2.6H2O to prepare four new dithiophosphonato nickel(II) complexes, [Ni(S2P(R x,y)(ORn))2]. The ligands and complexes were characterized by elemental analyses, IR, ESI-MS, 1D 1 H, 13 C, 31 P NMR and 2D HSQC techniques. Complementary structural information was provided by the HSQC spectrum of the [NH4][S2P(R x,y)(OR2)]. The structure of the perthiophosphonic acid anhydrides was deduced from the structures of dithiophosphonates thereof.

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Section: Nmr Spectroscopysupporting

confidence: 84%

The Syntheses and Characterization of New Dithiophosphonates derived from Novel 2,4-Bis(methoxytolyl)-1,3-dithia-2,4-diphosphetane 2,4- disulfides and Their Ni(II) Complexes

Sağlam¹,

Bulat²,

Yılmaz³

2020

Journal of the Turkish Chemical Society Section A: Chemistry

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“…This effect is well demonstrated by the LMO contributions of IGLO calulations. [26] The considered PS ¥¥¥ HÀC interactions lie in the direction of the principal axis 3 and the distortion of Figure 8. Comparison of changes of the span parameter (W s 33 À s 11 ) of the 31 P nuclear magnetic shielding tensors calculated by the DFT GIAO method versus the distance d between the sulfur and the carbon in the PS ¥¥¥ HÀC and the PÀS ¥¥¥ HÀC units.…”

Section: Resultsmentioning

confidence: 99%

X-ray, 31P CP/MAS, and Single-crystal NMR Studies, and 31P DFT GIAO Calculations of Inclusion Complexes of Bis[6-O,6-O′-(1,2:3,4-Diisopropylidene-α-D-galactopyranosyl)thiophosphoryl] Disulfide: The Importance of CbH⋅⋅⋅SdP Contacts in the Solid State

Potrzebowski¹,

Großmann²,

Ganicz³

et al. 2002

Chem. Eur. J.

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“…32 The LORG program was successfully used to investigate the electronic origin of antisymmetry in carbon shielding tensors of cyclopropene and other three-membered ring compounds. 22 Localized bond contributions have been reported for inorganic and organometallic compounds as well, including those containing phosphorus, 33 titanium, 34 and selenium. 35 In addition to aiding physical interpretation of the results, the localized LORG analysis has helped to identify numerical difficulties in the shielding calculations themselves, such as the fluorine lone pair LMOs as the source of a strong basis-set size dependence of the fluorine shielding in fluoromethane.…”

Section: Introductionmentioning

confidence: 99%

Natural chemical shielding analysis of nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations

Bohmann

Weinhold

Farrar

1997

The Journal of Chemical Physics

286

260

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Nuclear magnetic shielding tensors computed by the gauge including atomic orbital (GIAO) method in the Hartree–Fock self-consistent-field (HF-SCF) framework are partitioned into magnetic contributions from chemical bonds and lone pairs by means of natural chemical shielding (NCS) analysis, an extension of natural bond orbital (NBO) analysis. NCS analysis complements the description provided by alternative localized orbital methods by directly calculating chemical shieldings due to delocalized features in the electronic structure, such as bond conjugation and hyperconjugation. Examples of NCS tensor decomposition are reported for CH4, CO, and H2CO, for which a graphical mnemonic due to Cornwell is used to illustrate the effect of hyperconjugative delocalization on the carbon shielding.

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Crystal structure, nuclear magnetic resonance spectroscopy and individual gauge for localised orbitals (IGLO) calculations of C₆H₄P₂S₆, a new tetrathiadiphosphorinane, and comparison with related P–S compounds

Cited by 17 publications

References 28 publications

The Syntheses and Characterization of New Dithiophosphonates derived from Novel 2,4-Bis(methoxytolyl)-1,3-dithia-2,4-diphosphetane 2,4- disulfides and Their Ni(II) Complexes

The Syntheses and Characterization of New Dithiophosphonates derived from Novel 2,4-Bis(methoxytolyl)-1,3-dithia-2,4-diphosphetane 2,4- disulfides and Their Ni(II) Complexes

X-ray, 31P CP/MAS, and Single-crystal NMR Studies, and 31P DFT GIAO Calculations of Inclusion Complexes of Bis[6-O,6-O′-(1,2:3,4-Diisopropylidene-α-D-galactopyranosyl)thiophosphoryl] Disulfide: The Importance of CbH⋅⋅⋅SdP Contacts in the Solid State

Natural chemical shielding analysis of nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations

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