1, 3-Butadiene, CH2CHCHCH2
نویسندگان
چکیده
منابع مشابه
C-Methylcalix[4]resorcinarene–1,4-bis(pyridin-3-yl)-2,3-diaza-1,3-butadiene (1/2)
In the title compound, 2C(12)H(10)N(4)·C(32)H(32)O(8), the calixarene adopts a rctt conformation with dihedral angles of 138.40 (1) and 9.10 (1)° between the opposite rings. The dihedral angles between the rings of the pyridine derivative are 8.80 (1) and 9.20 (1)°. In the crystal, adjacent C-methylcalix[4]resorcinarene molecules are connected into columns parallel to [010] by O-H⋯O hydrogen bo...
متن کاملThermodynamic calculations for molecules with asymmetric internal rotors - application to 1, 3-butadiene
We present quantum mechanical partition functions, free energies, entropies, and heat capacities of 1,3-butadiene derived from ab initio calculations. Our technique makes use of a reaction path-like Hamiltonian to couple all 23 vibrational modes to the large-amplitude torsion, which involves heavy asymmetric functional groups. Ab initio calculations were performed at the B3LYP, MP2, and CCSD(T)...
متن کاملExperimental counterflow ignition temperatures and reaction mechanisms of 1 , 3 - butadiene
The ignition temperatures of nitrogen-diluted 1,3-butadiene by heated air in counterflow were experimentally determined for pressures up to 5 atmospheres and pressure-weighted strain rates from 100 to 250 s . The experimental data were compared with computational results using the mechanism of Laskin et al. [A. Laskin, H. Wang and C.K. Law, Int. J. Chem. Kinet. 32 (10) (2000) 589–614], showing ...
متن کاملSelective hydrogenation of 1, 3-butadiene. Effect of the operating conditions
A three-phase fixed-bed reactor for selective hydrogenation of butadiene in liquid phase with toluene as solvent is modeled using published kinetics. Thermodynamic and transport properties are estimated from models and correlations available in the literature. The model incorporates momentum and energy balances and mass transfer resistances. The results show that use of toluene increases the yi...
متن کاملButadiene. 3. Charge Distribution in Electronically Excited States
The vertical transition energies for butadiene have been calculated using the CIS/6-3 1 1 (2+)G* theoretical model. The observed energies were satisfactorily reproduced. The charge distribution for each of the excited states was calculated so that the change from the ground-state distribution could be examined. The nature of the Rydberg states are discussed. Quantitative information on the degr...
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ژورنال
عنوان ژورنال: Journal of Synthetic Organic Chemistry, Japan
سال: 1989
ISSN: 0037-9980,1883-6526
DOI: 10.5059/yukigoseikyokaishi.47.69