Calculated results show that C-NO2 bonds increase as-NH2 groups are introduced in to benzene and decrease impact sensitivity of these nitrobenzenes. 在B3LYP/6-31+G*理论水平上优化了一系列取代硝基苯类化合物的几何构型,计算了它们的电子结构和Wiberg键级,结果表明,随着氨基的引入,起爆引发键C-NO2键的...
"Use Lewis Structure to predict the bond order foranitrogen-oxygen bond in the nitrite ion, NO2-." A, one of them. Now, you have two diagrams. The electrons can switch place, as you diagrammed. When you focus on only one N-O bond, you will always have 1 bond. Now some of the...
Substituent effects on the hydrogen-bonded complex of aniline-H 2O: A computational study Substituent effects (X = –CH3, –NH2, –OH, –F, –SiH3, –PH2, –H, –Cl, –CN, –NO2, –CHO) on the hydrogen-bonded complex of para-substituted aniline with one water molecule are studied ...
Table 1-3 list total energies(corrected ZPE), spin contamination values, bond dissociation energies, the energy difference between doublet and quadruplet,crucial bond lengths and bond angles of BX, where X=CO, CS, N2, CNCH3, H2O, H2S, NH3, PH3, F-, CN-, C5H5N, NO2-. A B3LYP Stud...
Bader's charge analysis shows the electron flows from CH3 group to NO2 group with the pressure. Moreover, the calculated bond orders show that the pressure only strengthens the intermolecular C–N bond and intermolecular C–H···O hydrogen bonds though it shortens all bond lengths. Further...
Crystal structures of [Fe(eta... New complexes of the type [Fe(η5-Cp or Ind)(L)(L′)(p-NCR)][BF4] (L, L′=CO, P(OC6H5)3, P(C6H5)3; R=C6H4N(CH3)2, C6H4NO2, (E)-C(H) C(H)C6H4NO2, (E)-C(H)... MH Garcia,MP Robalo,APS Teixeira,... - 《Journal of...
For diatomic systems, an elementary survey will be presented here of types of valence-bond structures and simple orbital wave-functions that may be used to describe 1-electron bonds, electron-pair bonds, Pauling "3-electron bonds" and "no-bonds".DOI...
Part 6.—Hydrogen atom reactions: H + Cl2 from 300 to 730 K and H + NO2 at 298 K Detection of H 2S atoms in a flow system using resonance fluorescence has been used to determine the rate constant k1/cm3 molecule–1 s–1 for reaction (1), H + Cl2[graphic omitted] HCl + Cl (...
The choice of different DFT method may greatly affect the computational accuracy of BDE, so a systematic assessment of various DFT methods are indispensable for a special group of system. Unfortunately, no systematic evaluation has been presented so far for the X-NO2 bonds. Most of those BDE ...
No significant structural differences were found between the current X-ray/Neutron structure and previously determined X-ray structures of COx. Complementing the X-ray structures, we directly observed the positions of many deuterium atoms in the protein structure, particu- larly those in the well-...