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. Author manuscript; available in PMC: 2008 Sep 10.

Published in final edited form as: J Phys Chem B. 2006 Nov 16;110(45):22861–22871. doi: 10.1021/jp061653q

HOMO and LUMO orbitals for BH₄ neutral (N), HOMO, SOMO and LUMO orbitals for the BH₄ cation (C) and anion (A) from both iNOSoxy monomers (chains A and B), calculated by density functional theory (B3LYP/6-31+G(d)) in protein environment with Gaussian 98. The MO pictures have been obtained from CUBE Gaussian98 files and displayed with the VMD and POV-Ray programs.

HOMO and LUMO orbitals for BH₄ neutral (N), HOMO, SOMO and LUMO orbitals for the BH₄ cation (C) and anion (A) from both iNOSoxy monomers (chains A and B), calculated by density functional theory (B3LYP/6-31+G(d)) in protein environment with Gaussian 98. The MO pictures have been obtained from CUBE Gaussian98 files and displayed with the VMD and POV-Ray programs.