2008
DOI: 10.1016/j.jms.2008.02.019
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Determination of the structure of methylene cyclobutane confirming a non-planar ethene and the structure of the argon–methylene cyclobutane van der Waals complex

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Cited by 7 publications
(6 citation statements)
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“…On the contrary, the cyclobutane ring in exo-en isomer is puckered with C1-C2-C3-C4 and C2-C3-C4-C5 dihedral angles of 16.8 and 8.7 , respectively, using CCSD/aug-cc-PVDZ level of theory. The later results of exo-en are reported experimentally by Lin et al 5 with angle 1 between C2-C3-C4 plane and C3¼C5 bond of 6 , while C1-C2-C3-C4 dihedral angle 2 of 19.6 (see 1 and 2 in Fig. 2(b)).…”
Section: The Optimized Structuressupporting
confidence: 54%
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“…On the contrary, the cyclobutane ring in exo-en isomer is puckered with C1-C2-C3-C4 and C2-C3-C4-C5 dihedral angles of 16.8 and 8.7 , respectively, using CCSD/aug-cc-PVDZ level of theory. The later results of exo-en are reported experimentally by Lin et al 5 with angle 1 between C2-C3-C4 plane and C3¼C5 bond of 6 , while C1-C2-C3-C4 dihedral angle 2 of 19.6 (see 1 and 2 in Fig. 2(b)).…”
Section: The Optimized Structuressupporting
confidence: 54%
“…4 A few studies on the structure and tautomerism of 1-methylcyclobutene to methylenecyclobutane (Scheme 1) have been reported. [5][6][7] The enthalpy and Gibbs free energy of this isomerization reaction have been reported to be 0.9 kcal/mol and 1.05 kcal/mol, respectively, with 1-methylcyclobutene being the more stable isomer. 7 Up to now, a limited number of thermodynamic studies have been carried out for the tautomerism of 1-methylcyclobutene to methylenecyclobutane.…”
Section: Introductionmentioning
confidence: 99%
“…Argon is further back on the ring and just inside the positively charged hydrogen on one of the equivalent cross-ring carbons. In the argon− methylene cyclobutane complex, 12 the argon is close to vdWs contact with the ring double-bonded carbon. It is also 0.1 Å further from vdWs contact with the hydrogen on C γ .…”
Section: ■ Introductionmentioning
confidence: 99%
“…Cyclohexene oxide (CHO), 7-oxabicyclo[4,1,0]heptane, was first studied in the microwave region by Curl et al 1 who assigned spectra for the ground state and two excited states corresponding to the ring bending and twisting modes. They measured the dipole moments; μ a = 1.152 (6), μ b = 0.18 (8), and μ c = 1.52(1) D. The fact that there were three dipole components, and the magnitude, of the planar moment indicated to them the carbon ring is twisted, not planar. This was in agreement with earlier electron diffraction studies.…”
Section: ■ Introductionmentioning
confidence: 99%