A Density Functional Study of Substituent Effects on the O-H and O-CH(3) Bond Dissociation Energies in Phenol and Anisole. The substituent effects on O-H and O-CH(3) bond dissociation energies for a series of 18 para-substituted phenols (p-XC(6)H(4)OH) and 11 para-substituted a.....
The Hydrogen Bond Energies in ClHCl−and Cl−(HCl)n 来自 掌桥科研 喜欢 0 阅读量: 13 作者:R Yamdagni,P Kebarle 摘要: The equilibrium constants for the gas phase reactions: Cl−(HCl)n = Cl−(HCl)n−1 + HCl, (n,n−1) were ...
Rajwinder KaurDepartment of Chemistry, Guru Nanak Dev University, Amritsar 143005, IndiaJournal of Molecular Structure TheochemKaur D,Kaur R P,Kaur R.Theoretical study of C-H bond dissociation energies of HC (=X)R{X = O, S, Se; R = H, CH3, Cl, NH2}.J. Mol. Struct: theochem. 2007...
The equilibrium constants for the gas phase reactions: Cl−(HCl)n = Cl−(HCl)n−1 + HCl, (n, n−1) were measured at different temperatures with a pulsed electron beam high pressure mass spectrometer. This allowed determination of ΔGn,n−10, ΔHn,n−10, and ΔSn,n−10...
H-H, X-X and H-X bond energies are 104 Kcal//"mole" 60 Kcal//"mole" and 101kcal//"mole". Assuming the electronegativity of hydrogen to be 2.1 the electronega
The relative amounts of Cl(2P3/2) [Cl], Cl(2P1/2) [Cl∗], H, and HCl produced by 193 nm photodissociation of CH3CF2Cl and CH3CFCl2 were studied by a laser pump-and-probe technique. An excimer laser photodissociated the parent molecules and a frequency doubled tunable dye laser ...
Aldehydes are important intermediates and products in a variety of combustion and gas-phase oxidation processes, such as in low-temperature combustion, in the atmosphere, and in interstellar media. Despite their importance, the enthalpies of formation and bond dissociation energies (BDEs) for the alde...
成键的轨道不同，碳元素是2p轨道参与成键X（卤素）是np(n>=2)轨道参与成键（肩碰肩）。C-F,C-Cl,C-Br,C-I,逐渐减弱是因为卤原子的半径增大，轨道的匹配性逐渐减弱。键也就减弱。而氢是1s成键。头碰头的方式成键的。所以强度大。通常δ键>π键。
In a normal hydrogen bond, as in the water dimer, there is a strong directional attraction of the X–H bond to an electron-rich region on the proton acceptor Y. The strength of this bond as measured by the binding energy De can be up to about 30 kJ mol−1, but binding energies ...
In the isolated actinide atoms, the energies of the 5f orbitals, and to a lesser extent the 6d, drop on crossing the actinide series, but reliable prediction of the d- and f-orbital energies in a complex as a function of ligand and metal identity and oxidation state remains elusive. Under...