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Ethane (US: / ˈ ɛ θ eɪ n / ETH-ayn, UK: / ˈ iː θ eɪ n / EE-thayn) is a naturally occurring organic chemical compound with chemical formula C 2 H 6. At standard temperature and pressure, ethane is a colorless, odorless gas. Like many hydrocarbons, ethane is isolated on an industrial scale from natural gas and as a petrochemical by ...
Part of force field of ethane for the C-C stretching bond. In the context of chemistry, molecular physics, physical chemistry, and molecular modelling, a force field is a computational model that is used to describe the forces between atoms (or collections of atoms) within molecules or between molecules as well as in crystals.
Phase behavior Triple point: 91 K (−182 °C), 1.1 Pa Critical point: 305.3 K (32.2 °C), 4.9 MPa Std enthalpy change of fusion, Δ fus H o: 9.76 kJ/mol at −182 °C
The term bond-dissociation energy is similar to the related notion of bond-dissociation enthalpy (or bond enthalpy), which is sometimes used interchangeably.However, some authors make the distinction that the bond-dissociation energy (D 0) refers to the enthalpy change at 0 K, while the term bond-dissociation enthalpy is used for the enthalpy change at 298 K (unambiguously denoted DH° 298).
Outside of the industrial sector, cracking of C−C and C−H bonds are rare chemical reactions. In principle, ethane can undergo homolysis: CH 3 CH 3 → 2 CH 3 ⋅. Because C−C bond energy is so high (377 kJ/mol), [18] this reaction is not observed under laboratory conditions.
The existence of a very long C–C bond length of up to 290 pm is claimed in a dimer of two tetracyanoethylene dianions, although this concerns a 2-electron-4-center bond. [4] [5] This type of bonding has also been observed in neutral phenalenyl dimers. The bond lengths of these so-called "pancake bonds" [6] are up to 305 pm.
A force field is used to minimize the bond stretching energy of this ethane molecule. Molecular mechanics uses classical mechanics to model molecular systems. The Born–Oppenheimer approximation is assumed valid and the potential energy of all systems is calculated as a function of the nuclear coordinates using force fields. Molecular ...
where J is the 3 J coupling constant, is the dihedral angle, and A, B, and C are empirically derived parameters whose values depend on the atoms and substituents involved. [3] The relationship may be expressed in a variety of equivalent ways e.g. involving cos 2φ rather than cos 2 φ —these lead to different numerical values of A , B , and C ...