title: First-principles study of energetic complexes (II): (5-cyanotetrazolato-N2) pentaammine cobalt (III) perchlorate (CP) and Ni, Fe and Zn analogues.
abstract: First-principles methods using the TPSS density functional level of theory with the basis set 6-31G** were applied to study (5-cyanotetrazolato-N(2)) pentaammine cobalt (III) perchlorate (CP) and Ni, Fe and Zn analogues in the gas phase. The optimized lowest-energy geometry of CP was calculated from reported experimental structural data using the TPSS method. The calculated values are in good agreement with those measured by X-ray diffraction. Ni, Fe and Zn analogues were constructed and calculated on the same basis. NBO results showed that the metal-ligand interactions have covalent character. Donor-acceptor analyses predicted that the delocalization energy E(2) decreases from Co to Zn, so the covalent nature of the complexes increases in the order Co>Fe>Ni>Zn. In addition, HOMO-LUMO composition was investigated to determine the stability of the title compounds.
authors: State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing, People's Republic of China.
authors: Jing
authors: J
authors: Shang
authors: Jian-Guo
authors: JG
authors: Zhang
authors: Tong-Lai
authors: TL
authors: Zhang
authors: Hui-Sheng
authors: HS
authors: Huang
authors: Shao-Wen
authors: SW
authors: Zhang
authors: Zun-Ning
authors: ZN
authors: Zhou
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D056831:Coordination Complexes / Q000737:chemistry*; D019216:Metals, Heavy / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D009570:Nitriles / Q000737:chemistry*; D010472:Perchlorates / Q000737:chemistry*; D011789:Quantum Theory; D013777:Tetrazoles / Q000737:chemistry*
chemical_list: D056831:Coordination Complexes; D019216:Metals, Heavy; D009570:Nitriles; D010472:Perchlorates; D013777:Tetrazoles