Ethynyl

Groups in Organic Chemistry

Acetylene group (CH ∨ C -), a group in organic chemistry, is equivalent to a acetylene A molecule removes a hydrogen atom and becomes a group.

Chinese name: Ethynyl
Foreign name: ethynyl-
Molecular formula: C7H4ClN
molecular weight: one hundred and thirty-seven point five six six four

Density: 1,232g/cm3
Boiling point: 207,533°,C,at,760,mmHg
Flash point: 98,681°,C
Vapor pressure: 0,322mmHg,at,25°,C

catalog

one physical property
two chemical property

physical property

Announce

edit

electronic structure

The possible electronic structures of C2H molecular double state and quadruple state were theoretically calculated on 6-311++G * * and aug cc pVTZ basis functions; The quadruple state also has an angular CS stable structure, the electronic state is 4A ″, and the acetylene radical C2H ground state The electronic state is 2 ∑. The calculation also shows that the structure and energy of C2H radical do not exist Basis function Dependencies on.^[1]

chemical property

Announce

edit

Acetylene group is Electron withdrawing group 。 The more the s orbital component in the unsaturated bond, the stronger its electron absorption ability. For example, the alkynyl triple bond is Sp hybridization The alkenyl group is sp2, so the alkynyl group has stronger electron absorption ability than the alkenyl group.

The reaction of C2H radical and O2 has optimized the stagnation points (reactants, intermediates transition state And products), and calculate their Vibration frequency And zero point vibration energy (ZPVE), the total energy of each species is given by CCSD (T)/6-311G ^ * *//B3LYP/6-311G ^ * *, and the energy is Zero point energy The calculation results show that the end C of the free radical C2H in the reactant attacks O2 to form the intermediate 1 (HCCOO), which is an adduct. The intermediate 1 can generate different products P1 (HCO+CO), P2 (HCCO+O), P3 (CO2+CH), P4 (C2O+OH) and R (2CO+H) through different reaction channels. There is a competition mechanism between reaction channels, in which P1 and P2 are the main products, followed by a certain proportion of P5 generation, while the probability of product P3 and P4 generation is low, and each reaction channel Heat of chemical reaction The calculated results are in good agreement with the experiments.^[2]

The reaction C2H+NO2 was calculated at the level of CCSD (T)/6-311G (d, p)//B3LYP/6-311G (d, p)+ZPE, and the reaction was established Potential energy surface Three products were obtained utilize RRKM theory The total reaction rate and Branching ratio The total rate is 1.427 × 10-12 × T0.556 × exp (190.547/T) cm3 * molecule-1 * s-1, in which the proportion of the main product P1 (HCCO+NO) is more than 96%, and the secondary products P2 (HCNO+CO) and P3 (HCN+CO2) are less than 4%.^[3]

Novice on the road

Growth task Getting Started with Editing Edit Rule Edit by myself

I have questions

Content query Online Service Official post bar Feedback

Complaints and suggestions

Report bad information Failed to appeal through entries Complaint of infringement information Blocking query and unblocking

Jinggong Network Anbei No. 1100000200001