Structural aspect of the interaction of copper(I) chloride with propargyl alcohol in aqueous anilinium chloride

Crystals of the formula (An)₃[Cu₄Cl₇] (I) and (An)₃[Cu₈Cl₁₀(C? CCH₂OH)]· 2H₂O (II) were obtained in the system AnCl-CuCl-H₂O-HC? CCH₂OH [An is the anilinium cation (C₆H₅NH ₃ ⁺ )] and studied by X-ray diffraction analysis (DARCH diffractometer, λMoK_α, θ/2θ scan mode; 1121 and 2433 unique reflections with F≥4Σ(F), R = 0.064 and 0.044 for I and II, respectively). Ciystals I are orthorhombic, space group Pbnm, Z = 4. a = 21.65(1), b = 11.006(5). c = 11.068(6) Å; ciystals II are triclinic, space group P-l, Z = 2, a = 14.94(1), b = 12.242(8). c = 11.341(7) Å, α = 106.77(5), β = 92.05(6), γ = 113.38(5)°. In contrast to I, the anionic copper acetylenide π-complex contains the propargylium ion whose terminal C? C group acts as a double bridging π, Σ-ligand sim ultaneously bonded to four copper(I) atoms. Structural genesis of [Cu₄Cl₇]^3? _n] (I) and [Cu₈C1₁₀(C = CCH₂OH)]^3? n (II) anions is considered.     

A NMR study of tetrathiofulvalene and tetracyanoquinodimethane: relative proton geometries and order parameters using nematic solvents; carbon-proton spin spin coupling constants for TTF

From proton magnetic resonance spectra of TTF and TCNQ partially oriented in nematic liquid crystal solvents the ratio of length to width of the proton rectangle is 3.124 ± 0.03 for TTF and 1.765 ± 0.024 for TCNQ. Values of J_CH obtained for TTF dissolved in d₆-acetone, are J_CH = 187.9 ± 0.3 Hz, J_CCH = 6.7 ±0.1 Hz and J_CSCH = 9.0 ±0.2 Hz.     

Emission spectra of supersonically cooled dimethyldiacetylene cations

The ā²E_u → X?²E_g emission spectra of 2,4-hexadiyne (dimethyldiacetylene) cation and its d₃- and d₆-deuterated analogues were excited by electron impact on a seeded helium supersonic free jet. Vibrational analyses are made and vibrational frequencies in both states are inferred to ±1 cm^-1. Spin-orbit splittings are observed especially in degenerate overtone bands. The observed rotational contours allow a partial rotational analysis.     

Solvent‐Vapor‐Induced Reversible Single‐Crystal‐to‐Single‐Crystal Transformation of a Triphosphaazatriangulene‐Based Metal–Organic Framework

A triphosphaazatriangulene (H₃L) was synthesized through an intramolecular triple phospha‐Friedel–Crafts reaction. The H₃L triangulene contains three phosphinate groups and an extended π‐conjugated framework, which enables the stimuli‐responsive reversible transformation of [Cu(HL)(DMSO)?(MeOH)]_n, a 3D‐MOF that exhibits reversible sorption characteristics, into (H₃L?0.5 [Cu₂(OH)₄?6 H₂O] ?4 H₂O), a 1D‐columnar assembled proton‐conducting material. The hydrophilic nature of the latter resulted in a proton conductivity of 5.5×10^?3 S cm^?1 at 95 % relative humidity and 60 °C.     

Charge inversion as a structural probe for C6H 5 + and C6H 6 +· cations

Charge reversal (⁺CR⁻) of cations to anions can be used to structurally differentiate isomeric C₆H₅⁺ and C₆H₆^+· hydrocarbon ions by means of tandem mass spectrometry. In view of the manifold of possible isomers, only a few prototype precursors are examined. Thus, charge inversion demonstrates that electron ionization of 2,4-hexadiyne yields an intact molecular ion, whereas the charge inversion spectra of C₆H₆^+· obtained from benzene, 1,5-hexadiyne, and fulvene are identical within experimental error. Similarly, the ⁺CR⁻ spectrum of the C₆H₅⁺ cation generated by dissociative ionization of 2,4-hexadiyne is significantly different from the ⁺CR⁻ spectrum of C₆H₅⁺ obtained from iodobenzene, suggesting the formation of a 2,4-hexadiynyl cation from the former precursor. Although charge inversion of cations to anions has a low efficiency and requires large precursor ion fluxes, the particular value of this method is that the spectra may not just differ in fragment ion intensities, but these differences can directly be related to the underlying ion structures.     

Triorganoantimon- und Triorganobismutderivate von 2-Pyridincarbonsäure und 2-Pyridylessigsäure Kristall- und Molekülstrukturen von (C6H5)3Sb(O2C-2-C5H4N)2 und (CH3)3Sb(O2CCH2-2-C5H4N)2

Triorganoantimony and Triorganobismuth Derivatives of 2-Pyridinecarboxylic Acid and 2-Pyridylacetic Acid. Crystal and Molecular Structures of (C₆H₅)₃Sb(O₂C-2-C₅H₄N)₂ and (CH₃)₃Sb(O₂CCH₂-2-C₅H₄N)₂ Triorganoantimony and triorganobismuth dicarboxylates R₃M(O₂C-2-C₅H₄N)₂ (M = Sb, R = CH₃, C₆H₅, 4-CH₃OC₆H₄; M = Bi, R = C₆H₅, 4-CH₃C₆H₄) and (CH₃)₃Sb(O₂CCH₂-2-C₅H₄N)₂ have been prepared from (CH₃)₃Sb(OH)₂, R₃SbO (R = C₆H₅, 4-CH₃OC₆H₄), or R₃BiCO₃ (R = C₆H₅, 4-CH₃C₆H₄) and the appropriate heterocyclic carboxylic acid. Vibrational spectroscopic data indicate a trigonal bipyramidal environment of M the O(? C)-atoms of the carboxylate ligands being in the apical and three C atoms (of R) in the equatorial positions; in addition coordinative interaction occurs in the 2-pyridinecarboxylates between M and O(?C) of one and N of the other carboxylate ligand and in (CH₃)₃)Sb(O₂CCH₂-2-C₅H₄N)₂ between Sb and O(?C) of both carboxylate ligands. (C₆H₅)₃Sb(O₂C-2-C₅H₄N)₂/(CH₃)₃Sb(O₂CCH₂-2-C₅H₄N)₂ crystallize monoclinic [space group P2₁/c/P2₁/n; a = 892.6(9)/1043.4(6), b = 1326.9(6)/3166.2(18), c = 2233.1(9)/1147.5(7) pm, β = 99.74(8)°/97.67(5)° Z = 4/8; d(calc.) = 1.522/1.553 × Mg m^?3; V_cell = 2606.7 × 10⁶/3757.0 × 10⁶pm³, structure determination from 3798/4965 independent reflexions (F ≥ 4.0 σ(F))/(I ≥ 1.96 σ(I), R(unweighted) = 0.024/0.036]. Sb is bonding to three C₆H₅/CH₃ groups in the equatorial plane [mean distances Sb? C: 212.2(3)/208.7(6) pm] and two carboxylate ligands via O in the apical positions [Sb? O distances: 218.5(2), 209.9(2)/212.1(3), 213.2(3) pm]. In (C₆H₅)₃Sb(O₂C-2-C₅H₄N)₂ there is a short Sb? O(?C) and a short Sb? N contact [Sb? O: 272.1(2), Sb? N: 260.2(2) pm] and distoritions of the equatorial angles [C? Sb? C: 99.2(1)°, 158.2(1)°, 102.0(1).] and of the axial angle [O? Sb? O: 169.9(1)°], and in (CH₃)₃Sb(O₂CCH₂-2-C₅H₄N)₂, which contains two different molecules in the asym-metric unit, there are two Sb? O(?C) contacts [Sb? O, mean: 302.2(4), and 310.7(4)pm, respectively] and distortions of the equatorial angles [C? Sb? C: 114.5(2)°, 132.4(3)° 113.1(2)°, and 123.9(3)° 115.5(2)°, 120.6(3)°, respectively] and of the axial angles [O? Sb? O: 174,9(1)°, 177.9(1)°, respectively].     

Intrinsic Acid–Base Properties of a Hexa‐2′‐deoxynucleoside Pentaphosphate,d(ApGpGpCpCpT): Neighboring Effects and Isomeric Equilibria

The intrinsic acid‐base properties of the hexa‐2′‐deoxynucleoside pentaphosphate, d(ApGpGpCpCpT) [=(A1?G2?G3?C4?C5?T6)=(HNPP)^5?] have been determined by ¹H NMR shift experiments. The pK_a values of the individual sites of the adenosine (A), guanosine (G), cytidine (C), and thymidine (T) residues were measured in water under single‐strand conditions (i.e., 10 % D₂O, 47 °C, I=0.1 M , NaClO₄). These results quantify the release of H⁺ from the two (N7)H⁺ (G?G), the two (N3)H⁺ (C?C), and the (N1)H⁺ (A) units, as well as from the two (N1)H (G?G) and the (N3)H (T) sites. Based on measurements with 2′‐deoxynucleosides at 25 °C and 47 °C, they were transferred to pK_a values valid in water at 25 °C and I=0.1 M . Intramolecular stacks between the nucleobases A1 and G2 as well as most likely also between G2 and G3 are formed. For HNPP three pK_a clusters occur, that is those encompassing the pK_a values of 2.44, 2.97, and 3.71 of G2(N7)H⁺, G3(N7)H⁺, and A1(N1)H⁺, respectively, with overlapping buffer regions. The tautomer populations were estimated, giving for the release of a single proton from five‐fold protonated H₅(HNPP)^±, the tautomers (G2)N7, (G3)N7, and (A1)N1 with formation degrees of about 74, 22, and 4 %, respectively. Tautomer distributions reveal pathways for proton‐donating as well as for proton‐accepting reactions both being expected to be fast and to occur practically at no “cost”. The eight pK_a values for H₅(HNPP)^± are compared with data for nucleosides and nucleotides, revealing that the nucleoside residues are in part affected very differently by their neighbors. In addition, the intrinsic acidity constants for the RNA derivative r(A1?G2?G3? C4?C5?U6), where U=uridine, were calculated. Finally, the effect of metal ions on the pK_a values of nucleobase sites is briefly discussed because in this way deprotonation reactions can easily be shifted to the physiological pH range.     

π-Complexes of Cu(I) with Alkynes. Synthesis and Crystal Structure of Cs[CuCl<Subscript>2</Subscript>(HOCH<Subscript>2</Subscript>C≡CCH<Subscript>2</Subscript>OH)] ⋅ H<Subscript>2</Subscript>O

Crystals of anionic π-complex Cs[CuCl₂(HOCH₂C≡CCH₂OH)] ? H₂O were synthesized by reaction of 2-butyne-1,4-diol with CuCl in a saturated aqueous solution of CsCl at 90°C and studied by X-ray diffraction analysis. The crystals are triclinic (space group \(P\bar 1\) ; a = 10.155(4) Å, b = 7.828(4) Å, c = 7.115(3) Å, α = 102.62(4)°, β = 100.77(3)°, γ = 106.71(4)°, V = 509(1) ų, Z = 2) and consist of stacks of individual anions [CuCl₂(HOCH₂C≡CCH₂OH)]^? and hydrated [Cs ? H₂O]⁺ cations between the stacks. The Cu(I) atom has trigonal surrounding of two Cl atoms and the C≡C bond of 2-butyne-1,4-diol molecule. The Cu-(C≡C) distance in the π-core is 1.905(8) Å; the C≡C bond is elongated to 1.223(11) Å. In addition to hydrogen bonds O-H?Cl, crystals of the complex also contain O(w)?H-O and O(w)?Cl bonds stabilizing their structure.     

Copper(I) π-complexes with 2-butyne-1,4-diol. Synthesis and crystal structure of (2-AmpH)[CuCl<Subscript>2</Subscript>(HOCH<Subscript>2</Subscript>C≡CCH<Subscript>2</Subscript>OH)] (2-AmpH<Superscript>+</Superscript> is 2-aminopyridinium cation)

Crystals of the π-complex (2-AmpH)[CuCl₂(HOCH₂C≡CCH₂OH)] (2-AmpH⁺ is the 2-aminopyridinium cation) were obtained by the reaction of 2-butyne-1,4-diol with CuCl in aqueous 2-aminopyridinium chloride solution and studied by X-ray diffraction: space group P \(\overline 1 \), a= 7.172(4), b= 7.796(3), c = 11.60(9) Å, α = 99.75(6)°, β = 96.53(7)°, γ = 101.03(3)°, Z = 2. The crystals consist of individual anions [CuCl₂(HOCH₂C≡CCH₂OH)]^? and cations [2-AmpH]⁺. The π-coordinated Cu(I) atoms of the complex anion have trigonal-planar surrounding of two chlorine atoms and C≡C bond of the 2-butyne-1,4-diol molecule. The alcohol groups form stable hydrogen bonds N-H?O (1.89 Å) and O-H?Cl (2.20 Å).     

Nuclear quadrupole coupling constants of thionyl chloride

The nuclear quadrupole structure of some low J transitions with large splittings has been measured for thionyl chloride (SO³⁵Cl₂) and analysed in terms of a first order perturbation. The following nuclear quadrupole coupling constants were obtained: x_aa = ?25.01 ± 0.07 MHz, x_bb = ?0.03 ± 0.45 MHz and x_cc = 25.04 ± 0.45 MHz.     

Effect of the Nature of Second-Sphere Cation on the Architecture of Crystalline π-Complexes Ca[CuCl2(HOCH2C≡CCH2OH)]2.4H2O and (C7H5N2H2)[CuCl2(HOCH2C≡CCH2OH)]

In the MCl-CuCl-HOCH₂C≡CCH₂OH (M = Ca, C₇H₅N₂H₊²) system, the crystals of two anionic Ca[CuCl₂(HOCH₂C≡CCH₂OH)]₂-4H₂O (1) and (BimH)[CuCl₂(HOCH₂C≡CCH₂OH)] (2) (BimH⁺ is cation of benzimidazole-C₇H₅N₂H₊²) π-complexes are obtained and studied by single crystal X-ray diffraction Crystals of 1 are monoclinic: C2/c space group, a = 8.323(3) ?, b = 13.283(4) ?, c = 16.741(5) ?, β = 92.35(3)°, V = 1849.3(10) ?³, Z = 4; crystals of 2 are triclinic: P1 space group, a = 6.901(3) ?, b = 9.898(4)?, c = 9.987(4) ?, α = 94.91(3)°, β = 93.91(3)°, γ = 107.59(4)°, V = 644.7(5) ?³, Z = 2. Complex 1 consists of infinite bimetallic chains [Ca(H₂O)₄CuCl₂(HOCH₂C≡CCH₂OH)₂]_∞ forming a three-dimensional framework through (Ow)HCl and (C)O-HCl hydrogen bonds. Compound 2 is built from discrete anions [CuCl₂(HOCH₂C≡CCH₂OH)]^- paired by edge-to-edge packing in the [100] direction and large BimH⁺ cations with face-to-face packing. In both structures, the π-coordinated Cu(I) atom has the trigonal environment involving two Cl^- anions and C≡C 2-butyne-1,4-diol bond (Cu-(C≡C) distance is 1.918(2) ? and 1.910(4) ? for 1 and 2 respectively).     

The molecular Zeeman effect in HCP,HCN, and HCCBr and a comparison with similar molecules

The molecular Zeeman effect has been observed in the J = 0 → 1 ΔM = 0, and ± 1 transitions in H¹²CP, D¹²CP, H¹²C¹⁵N, H¹²C¹²C⁷⁹Br, and H¹²C¹²C⁸¹ Br giving the molecular g-values, magnetic susceptibility anisotropies, and corresponding molecular quadrupole moments. The results are g_⊥(HCP) = ?0.0430 ± 0.0010, g_⊥(DCP) = ?0.0353 ± 0.0010, x_⊥ - x_| = (8.4 ± 0.9) × 10^?6 erg/G² mole and Q_|(HCP) = (4.4 ± 1.2) × 10^?26 esu; g_⊥(HC¹⁵N) = ?0.0904 ± 0.0003, x_⊥ - x_| = (7.2 ± 0.4) × 10^?6 erg/G² mole, and Q_|(HC¹⁵N) = (3.1 ± 0.6) × 10^?26 esu; g_⊥(HCC⁷⁹Br) = ?0.00395 ± 0.00032, g_⊥(HCC⁸¹Br) = ?0.00388 ± 0.00014, x_⊥ - x_| = (9.5 ± 0.9) × 10^?6 erg/G² mole, and Q_| = (8.5 ± 1.1) × 10^?26 esu. The results in HCN agree very well with an earlier prediction of the magnetic properties. The new results presented here are compared to other members in the acetylene and cyanide series of molecules and we conclude that the sign of the g-value in acetylene should be positive.The deuterium nuclear quadrupole coupling constant was also determined in DCP to be x_D = 233 ± 40 kHz.     

Volumes of activation for the reactions of Pentacyanocobaltate(III) Complexes in aqueous solution

The volumes of activation in cm³ mol^?1 for the aquation of Co(CN)₅X^3? were determined at 40°C and μ = 1 M (NaClO₄) to be + 7.8 ± 0.5 for X = Cl^?, + 7.6 ± 0.6 for X = Br^?, + 14.0 ± 0.7 for X = I^?, and + 16.8 ± 0.5 for X = N₃^? (0.1 M HClO₄), respectively. The volumes of activation for the aquation of Co(CN)₅Cl^3? at μ = 0.1 M are + 10.0 ± 0.6 cm³ mol^?1 and ± 9.1 ± 0.3 cm³ mol^?1 at 40°C and 25°C, respectively. The corresponding values for the anation of Co(CN)₅OH₂^2? (at 40°C) and μ = 1 M by Br^?, I^?, and NCS^? are +8.4 ± 1.0, +9.4 ± 1.6, and +8.2 ± 0.9 cm³ mol^?1, respectively. These data are discussed in terms of a dissociative (D) mechanism.     

Gas‐phase basicity of 2‐furaldehyde

2‐Furaldehyde (2‐FA), also known as furfural or 2‐furancarboxaldehyde, is an heterocyclic aldehyde that can be obtained from the thermal dehydration of pentose monosaccharides. This molecule can be considered as an important sustainable intermediate for the preparation of a great variety of chemicals, pharmaceuticals and furan‐based polymers. Despite the great importance of this molecule, its gas‐phase basicity (GB) has never been measured. In this work, the GB of 2‐FA was determined by the extended Cooks's kinetic method from electrospray ionization triple quadrupole tandem mass spectrometric experiments along with theoretical calculations. As expected, computational results identify the aldehydic oxygen atom of 2‐FA as the preferred protonation site. The geometries of O‐O‐cis and O‐O‐trans 2‐FA and of their six different protomers were calculated at the B3LYP/aug‐TZV(d,p) level of theory; proton affinity (PA) values were also calculated at the G3(MP2, CCSD(T)) level of theory. The experimental PA was estimated to be 847.9 ± 3.8 kJ mol^?1, the protonation entropy 115.1 ± 5.03 J mol^?1 K^?1 and the GB 813.6 ± 4.08 kJ mol^?1 at 298 K. From the PA value, a ΔH°_f of 533.0 ± 12.4 kJ mol^?1 for protonated 2‐FA was derived. Copyright © 2012 John Wiley & Sons, Ltd.     

Activation of C2H6, C3H8, HC(CH3)3, and c-C3H6 by gas-phase Ru+ and the thermochemistry of Ru-ligand complexes

The reactions of Ru⁺ with C₂H₆, C₃H₈, HC(CH₃)₃, and c-C₃H₆ at hyperthermal energies have been studied using guided ion beam mass spectrometry. It is found that dehydrogenation is efficient and the dominant process at low energies in all four reaction systems. At high energies, C-H cleavage processes dominate the product spectrum for the reactions of Ru⁺ with ethane, propane, and isobutane. C-C bond cleavage is a dominant process in the cyclopropane system. The reactions of Ru⁺ are compared with those of the first-row transition metal congener Fe⁺ and the differences in behavior and mechanism are discussed in some detail. Modeling of the endothermic reaction cross sections yields the 0-K bond dissociation energies (in eV) of D ₀(Ru-H)=2.27±0.15, D ₀(Ru⁺-C)=4.70±0.11, D ₀(Ru⁺-CH)=5.20±0.12, D ₀(Ru⁺-CH₂)=3.57±0.05, D ₀(Ru⁺-CH₃)=1.66±0.06, D ₀(Ru-CH₃)=1.68±0.12, D ₀(Ru⁺-C₂H₂)=1.98±0.18, D ₀(Ru⁺-C₂H₃)=3.03±0.07, and D ₀(Ru⁺-C₃H₄)=2.24±0.12. Speculative bond energies for Ru⁺=CCH₂ of 3.39±0.19 eV and Ru⁺=CHCH₃ of 3.19±0.15 eV are also obtained. The observation of exothermic processes sets lower limits for the bond energies of Ru⁺ to ethene, propene, and isobutene of 1.34, 1.22, and 1.14 eV, respectively.     

Gas‐Phase Reaction of CeV2O7+ with C2H4: Activation of CC and CH Bonds

The reactivity of metal oxide clusters toward hydrocarbon molecules can be changed, tuned, or controlled by doping. Cerium‐doped vanadium cluster cations CeV₂O₇⁺ are generated by laser ablation, mass‐selected by a quadrupole mass filter, and then reacted with C₂H₄ in a linear ion trap reactor. The reaction is characterized by a reflectron time‐of‐flight mass spectrometer. Three types of reaction channels are observed: 1) single oxygen‐atom transfer , 2) double oxygen‐atom transfer , and 3) C?C bond cleavage. This study provides the first bimetallic oxide cluster ion, CeV₂O₇⁺, which gives rise to C?C bond cleavage of ethene. Neither Ce_xO_y^± nor V_xO_y^± alone possess the necessary topological and electronic properties to bring about such a reaction.     

π‐Complexes of Copper(I) with Terminal Alkynes. Synthesis and Crystal Structure of [(HC≡CCH2NH3)(Cu2Br3)] π‐Complex

Crystals of the zwitterionic copper(I) π‐complex [(HC≡CCH₂NH₃)Cu₂Br₃] have been synthesized by interaction of CuBr with [HC≡CCH₂NH₃]Br in aqueous solution (pH < 1) and X‐ray studied. The crystals are monoclinic: space group P2₁/n, a = 6.722(4), b = 12.818(8), c = 9.907(3) Å, β = 100.25(4)°, V = 840.0(8) ų, Z = 4, R = 0.0592 for 3015 reflections. The crystal structure of the π‐complex contains isolated [(HC≡CCH₂NH₃)⁺(Cu₂Br₃)^?]₂ units which are incorporated into a framework by strong hydrogen N–H···Br and C≡C–H···Br bonds. The length of π‐coordinated propargylammonium C≡C bond is equal 1.216(8) Å and Cu(I)–(C≡C) distance equals 1.958(5) Å.     

A novel palladium catalyst for the polymerization of propargyl alcohol

Homogeneous polymerization of propargyl alcohol (OHP) with Pd (C?CCH₂OH)₂(PPh₃)₂ [Pd?C] catalyst in CHCl₃-CH₃OH mixed solvent system has been investigated. [Pd?C] was found to be a novel effective catalyst for the OHP polymerization. Some features, kinetic behavior, and effect of solvent for the OHP polymerization are described and discussed. The overall polymerization activation energy was found to be 75.6kJ/mol and the rate equation can be expressed as R_p = k_p[OHP] [Pd?C]^0.7, where k_p = 3.14 × 10^-4 L^0.7/ mol^0.7 S (60°C). Polypropargyl alcohol (POHP) obtained is a brown powder with a number-average molecular weight (M?_n) of 10³-2 × 10³, and soluble in MeOH, DMF, and DMSO. Conducting properties of the resulting POHP were investigated. © 1994 John Wiley & Sons, Inc.     

Mechanism of Elimination Reactions : by W.H. Saunders Jr., and A.F. Cockerill,Wiley, New York,London, 1973,x + 641 pages. ß11.15.

The structure of H₃Os₃(CO)₉CCH₃ has been determined by a combination of nematic-phase PMR and X-ray powder photography; the compound is iso-structural with the analogous H₃Ru₃(CO)₉CCH₃, with an osmium to (bridging) hydride proton distance of 1.82 Å and an OsHOs angle of 103°.     

Microwave spectroscopic study on the molecular structure and the quadrupole coupling constants of thionyl chloride

Microwave spectra of thionyl chloride, SO³⁵Cl₂ and SO³⁵Cl³⁷Cl, in the frequency range 8–25 GHz have been analyzed. The rotational constants have been obtained from the low J transition frequencies. The r_S coordinates of Cl atoms and the r_o structure have been evaluated with some assumptions: r(S-O) = 1.435 ± 0.011± Å, r(S—Cl) = 2.072 0.005 Å, ∠ OSCl = 108.00 ± 0.06°, ∠ ClSCl = 97.15 ± 0.30°. Nuclear quadrupole coupling constants have been obtained for the SO³⁵Cl₂, species: x_aa = ?25.02 ± 0.04 MHz, x(_bb = ?0.25 ± 0.04 MHz, X_cc = 25.27 ± 0.08 MHz, and X_zz = ?96.75 MHz. The values obtained are compared with those of other workers.