New N′-alkylidene/cycloalkylidene derivatives of 5-methyl-3-phenyl-1H-indole-2-carbohydrazide: synthesis, crystal structure, and quantum mechanical calculations

The condensation products of 5-methyl-3-phenyl-1H-indole-2-carbohydrazide (1) with 2-butanone, 3-pentanone and cyclopentanone were prepared. The adducts (2a-c) were characterized by microanalysis, UV, IR, ¹H NMR, ¹³C NMR and EI mass spectrometry. ¹H NMR spectra of 2a and 2b revealed rotational restriction about the C–N bond in solution (DMSO-d₆) and displayed double resonances associated with the CH₃ and CH₂CH₃ residues of the alkylidene moieties. A variable temperature ¹H NMR experiment was run on 2a to overcome the rotational barriers and thus determine the coalescence temperature but no coalescence was observed up to 77 °C. The structural analysis of 2a and 2c were also carried out by single crystal X-ray diffraction and confirmed by theoretical calculations (semiempirical PM3 and ab initio RHF/6-31G(d)).     

Cis- and trans-3-hexene: infrared spectrum in liquid argon solution, ab initio calculations of equilibrium geometry, normal coordinate analysis, and vibrational assignments

The infrared spectra of cis-3-hexene and trans-3-hexene dissolved in liquid argon have been obtained at temperatures from 93 to 120 K. The absorptions were observed with a low-temperature cell and a Fourier transform infrared spectrophotometer. Ab initio molecular orbital calculations were performed to obtain the equilibrium geometry, vibrational frequencies, force fields, and infrared intensities. The calculations were done at the Hartree-Fock level using 6-31G basis set. The Cartesian force fields from ab initio calculations have been converted to the force field in symmetry coordinates. The scale factors of ab initio calculated force fields were determined. Normal coordinate calculations were performed using a scaled quantum mechanical (SQM) force field. Vibrational normal modes calculated for the lowest energy rotamers of cis- and trans-3-hexene have been assigned to infrared absorption bands observed in liquid argon solution. The assignments were based on calculated frequencies and potential energy distributions. The equilibrium geometries of the two lowest energy rotamers (symmetry C₂ and C_s) of cis-3-hexene and of the three lowest energy rotamers (symmetry C_i, C₂, and C₁) of trans-3-hexene were calculated. Variable temperature studies of the infrared spectrum of cis- and trans-3-hexenes dissolved in liquid argon were done to obtain the ΔH of conversion between the rotamers C₂ and C_s of cis-3-hexene and between the rotamers C_i, C₂, and C₁ of trans-3-hexene.     

卤代芳香族羧酸与含氮配体合成镧系配合物的结构、热化学和荧光性质（英文）

采用室温溶液挥发法合成了五种结构新颖的镧系配合物,其结构通式为[Ln(2,4-DFBA)₃(phen)]₂ (Ln=Sm 1, Eu2, Er 3, 2,4-DFBA为2,4二氟苯甲酸的简写,phen为1,10-菲啰啉的简写),[Ln(2-Cl-6-FBA)₂(terpy)(NO₃)(H₂O)]₂ (Ln=Tb4, Dy 5, 2-Cl-6-FBA为2-氯-6-氟苯甲酸的简写, terpy为2,2’:6’2’’-三联吡啶的简写)。五个配合物可以分为两个系列,使用不同的镧系离子作为中心离子。通过X射线单晶分析,5种配合物均属于单斜晶系,空间群为P21/n。配合物1,2和配合物3虽然具有相同的分子通式,但配位方式明显不同,形成了前者为9配位的松饼型,后者是8配位的双帽三棱柱几何构型。二维面状超分子结构的形成方式也明显不同,区别在于配合物1和2通过微弱的π-π堆积作用形成。配合物4和5是同构的,结构中引入了硝酸根离子较为有趣,通过C―H···F氢键和π-π堆积作...     

An ab initio MO study of allene episulfide, cyclopropanethione and thioxyallyl

The electronic structures of allene episulfide, cyclopropanethione and thioxyallyl were examined by ab initio MO calculations and were compared with those of the corresponding oxygen compounds, allene oxide, cyclopropanone and oxyallyl. The difference in reactivities of allene episulfide and allene oxide was also speculatively estimated from the calculated electronic structures. The lowest singlet state of thioxyallyl was predicted to be the B₂ state, which corresponds to the σ, π-diradical. A small activation energy is required for the cyclization of the B₂ state to give allene episulfide. The A₁ singlet state lies 11 kcal mol⁻¹ higher than the B₂ singlet state and undergoes the disrotatory rotation of methylene groups to give cyclopropanethione with no activation energy.     

Conformational and structural studies of 1-chloropropane and 1-bromopropane from temperature-dependant FT-IR spectra of rare gas solutions and ab initio calculations

Variable temperature (−55 to −150°C) studies of the infrared spectra (3500–400 cm⁻¹) of 1-chloropropane (CH₃CH₂CH₂Cl) and 1-bromopropane (CH₃CH₂CH₂Br) dissolved in liquid krypton and xenon, respectively, have been recorded. Utilizing two conformer pairs in krypton solution for chloride and three conformer pairs in xenon solution for bromide, enthalpy differences of 52±3 cm⁻¹ (0.62±0.06 kJ/mol) and 72±7 cm⁻¹ (0.86±0.08 kJ/mol) were obtained for the chloride and bromide, respectively, with the gauche form being the more stable conformer for both molecules. From these data, it is estimated that 28 and 26% of trans form are present at ambient temperature for the chloride and bromide, respectively. The conformation stabilities, harmonic force constants, fundamental frequencies, infrared intensities and Raman activities have been obtained from RHF/6-31G(d) and/or MP2/6-31G(d) ab initio calculations for both halopropanes and these quantities have been compared to the experimental values when appropriate. The optimized geometries have also been obtained with several different ab initio basis sets with full electron correlation by the perturbation method up to MP2/6-311+G(2d,2p). The r₀ structural parameters of both halopropanes have been obtained by combining the ab initio data with the previously reported microwave rotational constants for both conformers. The quantities are compared to the corresponding results for some similar molecules.     

Ab initio molecular orbital study of potential energy surface for the H2NO(B1)→NO(Π)+H2 reaction

The mechanism of the H₂NO(²B₁)→NO(²Π)+H₂ reaction has been examined using ab initio molecular orbital methods. Ground-state and first-excited-state potential surfaces were plotted at the FOCI/cc-pVTZ level of theory as functions of two appropriate internal degrees of freedom. A conical intersection was found on the C_s pathway that is symmetric with respect to the plane perpendicular to the molecular plane of C_2v H₂NO(²B₁). It is therefore considered that trajectories that start from H₂NO(²B₁) towards the product region detour around the conical intersection, pass through the neighborhood of the transition state that is located at the saddle point on the C_s pathway, and finally reach the products, NO(²Π)+H₂. Thus we can explain the mechanism of the H₂NO(²B₁)→NO(²Π)+H₂ reaction, which has remained unclear to date.     

Peculiarities of atomic interaction in organic molecules of 3- and 4-coordinated phosphorus using ab initio calculations and Cl NQR

The results of ab initio calculations at the MP2/6-31G(d) level of molecules of the series ClPXX′ (X, X′=C₂H₅, N(CH₃)₂, OCH₃) and ClP(M)XX′ (M=O, S; X=CH₃, ?CH₃; X′=C₂H₅, OCH₃) with total optimization of their geometry were presented. They were compared with the obtained earlier results of such calculations at the RHF/6-31G(d) level and with experimental ³⁵Cl nuclear quadrupole resonance (NQR) spectra for these compounds. MP2/6-31G(d) calculations confirm non-inductive influence of heteroatoms on the geminal Cl atom in the non-linear three-atomic Cl–P–M groups. They agree to the conclusion that the abnormal correlation of the ³⁵Cl NQR frequencies for the compounds studied at different X, X′ and M is caused, in general, by the P–Cl bond polarization under the action of the geminal atom partial charges directly through the field. The satisfactory conformity between the experimental ³⁵Cl NQR frequencies and those estimated from 3p-components of the Cl atom valence p-orbitals calculated at the MP2/6-31G(d) level was obtained.     

A self consistent field molecular orbital study of the lithium-formaldehyde system

The nature of the lithium—oxygen bond in the lithium—formaldehyde system (a prototype of the ketyl radical—alkali metal ion pairs) is examined by unrestricted Hartree—Fock calculations using minimum and extended Slater-type bases and ghost orbital methods. Two states of the equilibrium C_2v symmetry structure are considered: ²B₁, which is a π radical, and ²A₁, Which is a σ radical. In contrast with the results of Ha et al. [10], the ²B₁, state is found to have a slightly lower energy than ²A ₁, When only s-type basis functions are used for the lithium atom; the ²B₁, state is further stabilized if 2p functions at the lithium centre are included. Inclusion of 2p orbitals on lithium greatly exaggerates the charge density at the lithium atom in single-ζ basis calculations on the ²B₁ state, and earlier calculations by Bernardi and Pedulli [8, 9] are found severely to underestimate the polarity of this state. A much better wave-function is obtained from double-ζ basis calculations, and it is concluded that the net charge of Li in the ²B₁, state is close to + 1. The ²A₁, state, on the other hand, is essentially homopolar.     

Design and Synthesis of 1-Glycosyl-4-{N-[(2'-morpholinethoxy)-phenyl]aminomethyl}-1H-1,2,3-triazoles as Calcium Activators

A series of novel 1-glycosyl-4-{N-[(2'-morpholinethoxy)phenyl]aminomethyl}-1H-1,2,3-triazoles was designed and synthesized through a simple and efficient multistep synthetic method in good yields. The 1,2,3-triazole moiety acted as a single disubstituted ring and a linker between carbohydrates(D-glucose, D-galactose, maltose and lactose) and morpholine. The compounds were characterized by ¹H NMR, ¹³C NMR and mass spectra(MS). Two different deprotection methods were discussed. The effects of compounds 5a, 5c and 6e on the intracellular calcium ion concentration([Ca²⁺]_i) in the central neurons of S. exigua were well investigated by calcium imaging technique. The results demonstrated that compound 6e could elevate the calcium concentration in the glial cells, not in the neurons.     

Structures and conformations of trifluoromethanesulfonic anhydride, (CF3SO2)2O, and bis(trifluoromethylsulfonyl)difluoromethane, (CF3SO2)2CF2

The geometric structures and conformational properties of trifluoromethanesulfonic anhydride, (CF₃SO₂)₂O, and bis(trifluoromethylsulfonyl)difluoromethane, (CF₃SO₂)₂CF₂ have been studied by gas electron diffraction (GED) and ab initio calculations (HF/3–21G*). The calculations predict for both systems two stable conformers with C₂ symmetry and one with C₁ symmetry. In both compounds structures with C₂ symmetry and dihedral angles SOSC ≈ 100° ((CF₃SO₂)₂O) and SCSC ≈ 150° ((CF₃SO₂)₂CF₂) are lowest in energy. According to the GED analyses the dominant conformer of (CF₃SO₂)₂O possesses C₂ symmetry with SOSC dihedral angles of 99.1(14)°. The presence of up to 30% of the two other conformers cannot be excluded; for (CF₃SO₂)₂CF₂ only one conformer with C₂ symmetry and SCSC dihedral angles of 143(2)° is observed. A complete set of geometric parameters is given.     

Conformational and structural studies of 1-fluorosilacyclobutane from temperature dependent FT-IR spectra of krypton solutions and ab initio calculations

The infrared spectra (3500 to 40 cm⁻¹) of gaseous and solid and the Raman spectra (3500 to 30 cm⁻¹) of liquid and solid 1-fluorosilacyclobutane, c-C₃H₆SiFH, have been obtained. Both the axial and equatorial conformers with respect to the fluorine atom have been identified in the fluid phases. Variable temperature (−105 to −150 °C) studies of the infrared spectra of the sample dissolved in liquid krypton have been carried out. From these data, the enthalpy difference has been determined to be 282 ± 27 cm⁻¹ (3.37 ± 0.32 kJ/mol), with the equatorial conformer the more stable form and the only conformer remaining in the annealed solid. At ambient temperature there is approximately 21 ± 2% of the axial conformer present in the vapor phase. From isolated Si–H stretching frequencies the Si–H (r₀) distances are calculated to be 1.484 and 1.485 Å for the equatorial and axial conformers, respectively. Structural parameters have been predicted from MP2/6-311 + G(d,p) ab initio calculations and the adjusted r₀ parameters for both conformers were obtained from a combination of the ab initio predicted values and the six previously reported microwave rotational constants. Along with the Si–H bond distance, the Si–C, and C–C distances of 1.865(5), and 1.571(5) Å, respectively, for the equatorial conformer are significantly different from the values for these parameters previously reported from an election diffraction study. Both the SiC and CC distances and the SiF distance are longer by 0.002 and 0.004 Å, respectively, for the axial conformer. Structural parameters have also been obtained for silacyclobutane, c-C₃H₆SiH₂ and ethylsilylfluoride, CH₃CH₂SiH₂F, from combined ab initio predicted values and previously reported rotational constants. Several of these newly determined parameters are significantly different from those previously reported for both molecules. Complete equilibrium geometries, conformational stabilities, harmonic force fields, infrared intensities, Raman activities, and depolarization ratios have been determined for both rotamers by ab initio calculations employing the 6-31G(d) basis set at the level of Moller–Plesset (MP) to second order. A complete vibrational assignment supported by normal coordinate calculations is proposed for the equatorial conformer, and several of the fundamentals of the axial conformer have also been identified. The results are discussed and compared to corresponding quantities for some similar molecules.     

The molecular structure and the puckering potential function of silacyclobutane as determined by gas electron diffraction and relaxation constraints from ab initio calculations

Gas electron diffraction is applied to determine the geometric parameters of the silacyclobutane molecule using a dynamic model where the ring puckering was treated as a large amplitude motion. The structural parameters and the parameters of the potential function were refined taking into account the relaxation of the molecular geometry estimated from ab initio calculations at the MP2/6-311+G(d, p) level of theory. The potential function has been described as V() = V₀[(/_e)² − 1]² with the following parameters V₀ = 0.82 ± 0.60 kcal/mol and _e = 33.5 ± 2.7°, where is a puckering angle of the ring.

The geometric parameters at the minimum V() (r_a in Å, in degrees and uncertainties given as three times the standard deviations including a scale error) are: r(Si–H_ax) = 1.467(96), r(Si–H_eq) = 1.468(96), r(Si–C) = 1.885(2), r(C–C) = 1.571(3), r(C–H) = 1.100(3), CSiC = 77.2(9), HSiH = 108.3, SiCH_eq = 123.5(16), SiCH_ax = 111.9(16), CC₅H_eq = 118.4(24), CC₅H_ax = 112.3(24), HC₃H = 107.7, δ(HSiH) = 6.6, δ(HC₃H) = 7.0, where the tilts δ, HSiH, and HC₃H are estimated from ab initio constraints. The structural parameters are compared with those obtained for related compounds.     

2, 4, 6-三甲基苯甲酸与5, 5'-二甲基-2, 2'-联吡啶构筑的系列镧系超分子配合物的晶体结构、热分解机理和性能

Six ternary lanthanide complexes formulated as [Ln(2, 4, 6-TMBA)₃(5, 5'-DM-2, 2'-bipy)]₂ (Ln = Pr 1, Nd 2, Sm 3, Eu 4, Gd 5, Dy 6; 2, 4, 6-TMBA = 2, 4, 6-trimethylbenzoate; 5, 5'-DM-2, 2'-bipy = 5, 5'-dimethyl-2, 2'-bipyridine) have been synthesized under solvothermal conditions and characterized by single-crystal X-ray diffraction, elemental analysis, thermogravimetric analysis, etc. The results of crystal diffraction analysis show that complexes 1–6 are binuclear units, crystallizing in the triclinic Pī space group. Complexes 1–5 are isostructural, and each of the central metal ions has a coordination number of 9. The asymmetric unit of complexes 1–5 consists of one Ln³⁺, one 5, 5'-DM-2, 2'-bipy ligand, and three 2, 4, 6-TMBA^- moieties with three coordination modes: chelation bidentate, bridging bidentate, and bridging tridentate. The coordination geometry of Ln³⁺ is distorted monocapped square antiprismatic. The binuclear units of complexes 1–5 form a one-dimensional (1D) supramolecular chain along the c-axis via π–π stacking interactions between the 2, 4, 6-trimethylbenzoic acid rings. The 1D chains are linked to form a supramolecular two-dimensional (2D) sheet in the bc plane via π–π stacking interactions between the pyridine rings. Although the molecular formulae of complex 6 and complexes 1–5 are similar, the coordination environment of the lanthanide ions is different in the two cases. The asymmetric unit of complex 6 contains a Dy³⁺ ion coordinated by a bidentate 5, 5'-DM-2, 2'-bipy and three 2, 4, 6-TMBA^- ligands adopting bidentate and bridging bidentate coordination modes. The Dy³⁺ metal center has a coordination number of 8, with distorted square antiprismatic molecular geometry. The binuclear molecule of 6 is assembled into a six-nuclear unit by π–π weak staking interactions between two 5, 5'-DM-2, 2'-bipy ligands; then, adjacent six-nuclear units form a 1D chain via offset π–π interactions between 5, 5'-DM-2, 2'-bipy ligands on different adjacent units. The adjacent 1D chains are linked by C―H···O hydrogen bonding interactions to form a 2D supramolecular structure. The thermal stability and thermal decomposition mechanism of all the complexes are investigated by the combination of thermogravimetry and infrared spectroscopy (TG/FTIR) techniques under a simulated air atmosphere in the temperature range of 298–973 K at a heating rate of 10 K·min^-1. Thermogravimetric studies show that this series of complexes have excellent thermal stability. During the thermal decomposition of the complex, the neutral ligand is lost first, followed by the acid ligand, and finally, the complex is decomposed into rare earth oxides. The three-dimensional infrared results are consistent with the thermogravimetric results. The photoluminescence spectra of complex 4 show the strong characteristic luminescence of Eu³⁺. The five typical emission peaks at 581, 591, 621, 651, and 701 nm correspond to the ⁵D₀ → ⁷F₀, ⁵D₀ → ⁷F₁, ⁵D₀ → ⁷F₂, ⁵D₀ → ⁷F₃, and ⁵D₀ → ⁷F₄ electronic transitions of Eu³⁺, respectively. The emission at 621 nm is due to the electric dipole transition ⁵D₀ → ⁷F₂, while that at 591 nm is assigned to the ⁵D₀ → ⁷F₁ the magnetic dipole transition. The lifetime (τ) of complex 4 is calculated as 1.15 ms based on the equation τ = (B₁τ₁² + B₂τ₂²))/(B₁τ₁ + B₂τ₂), and the intrinsic quantum yield is calculated to be 45.1%. Further, the magnetic properties of complex 6 in the temperature range of 2–300 K are studied under an applied magnetic field of 1000 Oe.     

Interconversion kinetics and ordering of 1,4- and 1,1-dimethylcyclohexane in liquid-crystalline solutions by 1D and 2D deuterium NMR

Deuterium NMR spectra of perdeuteriated 1,4-dimethylcyclohexane-d₁₆ and 1,1-dimethylcyclohexane-d₁₆ dissolved in the nematic solvent ZLI 2452 are reported for the temperature range -40 to +80°C. Between -30 and +60°C the spectra exhibit characteristic exchange broadening and coalescence due to the ring inversion process. In the extreme slow exchange regime, peak assignment and determination of relative signs of the deuterium quadrupole interactions were made using 2D exchange spectroscopy and structural parameters derived from molecular mechanics calculations. In the intermediate temperature range the lineshapes were interpreted quantitatively in terms of the ring interconversion kinetics yielding the kinetic equations, k = 1.38 × 10¹³ exp (-45.2/RT)s^-1 for 1,4-dimethylcyclohexane, and k = 4.05 × 10¹³ exp (-49.0/RT)s^-1 for 1,1-dimethylcyclohexane, where R is in kJ mol^-1. The complete ordering matrix of both compounds was determined over the whole temperature range of the measurements.     

Molecular motion and phase transition in perovskite-type (CH3)nNH4−nSnCl3 (n=1–4) studied by proton NMR spin–lattice relaxation

Powder X-ray diffraction, ¹¹⁹Sn NMR spectra, and ¹H NMR spin–lattice relaxation times, T₁, were measured for (CH₃)_nNH_4−nSnCl₃ (n=1–4). From the Rietveld analysis, it is shown that all four compounds crystallize into deformed perovskite-type structures at room temperature. The temperature dependence of ¹H T₁ was analyzed in terms of the CH₃ reorientation and other motions of the whole cation. Except for the phase transition in CH₃NH₃SnCl₃, which is from monoclinic to rhombohedral at 331 K, ¹H T₁ was continuously changed at other phase transitions in this compound as well as in the n=2–4 compounds, suggesting that the transitions are not caused by the change of the motional state of the cation but by an instability of the [SnCl₃]_nⁿ⁻ perovskite lattice.     

Structures and conformations of trifluoromethanesulfonic anhydride, (CF3SO2)2O, and bis(trifluoromethylsulfonyl)difluoromethane, (CF3SO2)2CF2

The geometric structures and conformational properties of trifluoromethanesulfonic anhydride, (CF₃SO₂)₂O, and bis(trifluoromethylsulfonyl)difluoromethane, (CF₃SO₂)₂CF₂ have been studied by gas electron diffraction (GED) and ab initio calculations (HF/3–21G*). The calculations predict for both systems two stable conformers with C₂ symmetry and one with C₁ symmetry. In both compounds structures with C₂ symmetry and dihedral angles SOSC ≈ 100° ((CF₃SO₂)₂O) and SCSC≈ 150° ((CF₃SO₂)₂CF₂ are lowest in energy. According to the GED analyses the dominant conformer of (CF₃SO₂)₂O₂ possesses C₂ symmetry with SOSC dihedral angles of 99.1(14)°. The presence of up to 30% of the two other conformers cannot be excluded; for (CF₃SO₂)₂CF₂ only one conformer with C₂ symmetry and SCSC dihedral angles of 143(2)° is observed. A complete set of geometric parameters is given.     

Excited-state structure and vibrations of p-diaminobenzene studied by ab initio calculations

The structures and vibrations of p-diaminobenzene (PDAB) in the S₀ and S₁ states have been studied by ab initio quantum-chemical calculations. Results from geometry optimization show that the two stable cis and trans conformers of PDAB are non-planar in the S₀ state. Upon electronic excitation to the S₁ state, enhanced interaction between the ring and the amino substituent causes the molecule to become planar and contract along the long in-plane axis. A detailed analysis of the normal vibrations of PDAB in both states has been done on the basis of the motions of individual atoms as well as reduced masses, force constants and frequencies. The computed frequencies are in reasonably good agreement with the available experimental data.     

Triplet states of ketene by trapped electron spectroscopy

The threshold electron impact excitation spectrum of ketene is reported. The spectrum is interpreted in comparison with results of an ab initio frozen core calculation. Triplet states (³A₂, ³A₁, ³B₁) are observed at 3.8, 5.0 and 5.8 eV excitation energy.     

Preparation and Luminescence Behavior of CaSiO3：Eu^3＋（Bi^3＋）

CaSiO3：Eu0.08^3＋Bi0.002^3＋ with a monoclinic perovskite structure was synthesized by using sol-gel method, and its luminescence characteristics were investigated. From the excitation spectrum, it can be seen that the main peaks located at 238,396,415,437 and 359 nm correspond to the charge-transfer band of Eu^3＋-O^2- , the absorption transitions of ^7F0.1→^3L6, ^7F0→^5D3, ^7F1→^5D3 of Eu^3＋ ions, and ^3P1→^1S0 of Bi^3＋ ions, respectively. When the samples were excited with a light of wavelength 359 or 395 nm, it can be seen from the emission spectrum that the electronic dipole transition located at 609 nm corresponding to ^5D0→^7F2 of Eu^3＋ ions was stronger than the magnetic dipole transition located at 587 nm corresponding to ^5D0→^7F1 of Eu^3＋ ions, which shows that more Eu^3＋ ions were located in nonreversion center lattices. The energy transfer from Bi^3＋ ions to Eu^3＋ ions in the phosphor was also discussed. The results show that Eu^3＋ ions could be well sensitized by ^3＋ions, and the energy-transfer pattern between Bi^3＋ ions and Eu^3＋ ions was resonance energy transfer.     

富勒烯C36及其衍生物C36H2n的量子化学研究

应用密度泛函B₃LYP方法和从头算(abinitio)HF方法,在3-21G理论水平上,对具有C_2v,D_2d,D_3h和D_6h对称性的四种C₃₆异构体以及在保持D_2d,D_3h和D_6h对称性条件下形成的不同氢化物进行了量子化学计算,研究了它们在不同量子态时的分子几何构型和电子结构.结果表明,电子相关效应在C₃₆簇化合物的电子结构中起着重要作用.它们最稳定的结构是C₃₆的³A_2u量子态D_6h异构体,而C₃₆的氢化物是在D_3h异构体的C₂位置等同碳原子上形成的¹A_1'量子态氢化物C₃₆H₁₂.