On the basis of the preceding correlation, the C2 bond was found about 15?kcal/mol weaker than that of acetylene, with a 25% σ participation; the bond order of C2 can be evaluated at about 2.8 if we assume bond orders of 3 for acetylene and 2 for ethylene. Some sila homologs of ...
Bonding in the ground state of C2 is still a matter of controversy, as reasonable arguments may be made for a dicarbon bond order of 2, 3, or 4. Here we report on photoelectron spectra of the C2− anion, measured at a range of wavelengths using a high-resolution photoelectron imaging...
Peculiarity of C2 bondingdomain-averaged Fermi holes (DAFH)localised natural orbitalsCioslowski covalent bond order (CBO)Wiberg–Mayer indexquantum theory of atoms in molecules (QTAIM)The bonding in the ground state of C-2 is examined using a combined approach based on the analysis of domain-...
Charged molecular alloys and Zintl ions are of interest in synthetic chemistry. However, their chemical bonding has seldom been elucidated using modern quantum chemistry tools. Herein, we report on in-depth chemical bonding analyses for a charged molecular alloy C2 [P7ZnP7]4– cluster and its rel...
An ab initio study of the C2H2-HF, C2H(CH3)-HF and C2(CH3)2-HF hydrogen-bonded complexes. MP2/6-31++G** and B3LYP/6-31++G** ab initio molecular orbital calculations have been performed in order to obtain molecular geometries, binding energies an... MN Ramos,KC Lopes,WLV Silva,....
摘要: We report a simple technique for making flip‐chip contacts. The equipment required, in addition to a small‐scale photoresist clean room, is a beaker of molten solder.关键词: Photoresistors DOI: 10.1063/1.1138505 被引量: 5 年份: 1985 ...
the addition of antimicrobial agents to denture base acrylic resin In order to prolong the clinical longevity of resilient denture relining materials and reduce plaque accumulation, incorporation of antimicrobial agents into these materials has been proposed. However, this addition may affect their prop....
bond orderbond strengthbonding analysisC2promotion energyquadruple bondsvalence bondsEver since Lewis depicted the triple bond for acetylene, triple bonding has been considered as the highest limit of multiple bonding for main elements. Here we show that C2 is bonded by a quadruple bond that can ...
a number of schemes to metalize σ-bonding electrons and present their recent prediction for the crystalline and electronic structures of two potential high-Tc superconductors, Li2B3C and Li3B4C2, with Tc higher than 50 K. Keywordssuperconductivity, electron-phonon coupling, first-principles calculati...
Structure, stability, and cluster-cage interactions in nitride clusterfullerenes M3N@C2n (M = Sc, Y; 2n = 68-98): a density functional theory study. Extensive semiempirical calculations of the hexaanions of IPR (isolated pentagon rule) and non-IPR isomers of C(68)-C(88) and IPR isomers...