Geometries and electronic properties of carbon-nitrogen clusters C8N4 and C8N4+/-.
The geometry optimization and frequency analysis for the low-lying electronic states of C(8)N(4) and its ions are performed at the DFT/6-31G(d) level. Their energies are calibrated at the CCSD(T)/6-31G(d) level of theory. Ionization energy, electron affinity, binding energy of C(8)N(4), and anion photoelectron spectra of C(8)N(4)(-) are provided at the CCSD(T)/6-31G(d) level. Mulliken populations, leading configurations, bond orders, and compositions of molecular orbitals are used to examine the bonding characteristics in the low-lying electronic states of C(8)N(4) and its ions. It is surprising to find that the ground state of C(8)N(4) is the open shell (5)A(1) state. Interestingly for the low-lying electronic states of C(8)N(4) and its ions, their structures significantly corrugated, which may be caused by their larger [N]/([N]+[C]) ratios. In addition, the similarities and differences between C(8)N(4) and C(10)N(2)(II) are analyzed and discussed.
Zhu
Xiaolei
X
College of Chemistry and Chemical Engineering, Nanjing University of Technology, Nanjing 210009, PR China. xlzhu@njut.edu.cn
D000838:Anions / Q000737:chemistry; D002244:Carbon / Q000737:chemistry*; D002412:Cations / Q000737:chemistry; D003198:Computer Simulation; D004583:Electrons; D004735:Energy Transfer; D006860:Hydrogen Bonding; D008954:Models, Biological; D008958:Models, Molecular; D008968:Molecular Conformation; D009584:Nitrogen / Q000737:chemistry*; D017672:Nitrogen Compounds / Q000737:chemistry*; D010777:Photochemistry
D000838:Anions; D002412:Cations; D017672:Nitrogen Compounds; D002244:Carbon; D009584:Nitrogen