＜正＞ The EHMO calculation of newly synthesized compound, MoPd（μ-Ph2-Ppy）2（μ-CO）（CO）2Cl2 gave the HOMO and LUMO energies close to -11 eV showing the stability of this compound. The net charges on Pd and Mo were +0.2119 and +0.4409, respectively, lower than their corresponding formal oxidation states. The calculation gave a small but a positive overlap population, +0.0182, indicating the existence of a metal-metal bond. Similar calculation was also carried out for some related compounds containing Mo-to-M （Metal） bond.
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机译：ChemInform Abstract: Structural Studies on Benzothiazoles. Crystal and Molecular Structure of 5,6‐Dimethoxy‐2‐(4‐methoxyphenyl)‐benzothiazole and Molecular Orbital Calculations on Related Compounds
机译：MD-DFT Computational Studies on the Mechanistic and Conformational Parameters for the Chemoselective Tyrosine Residue Reactions of G‑Protein-Coupled Receptor Peptides with Cp*Rh(H2O)3(OTf)2 in Water To Form Their (η6‑Cp*Rh-Tyr#)‑GPCR peptide2+ Complexes: Noncovalent H‑Bonding Interactions, Molecular Orbital Analysis, Thermodynamics, and Lowest Energy Conformations
