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Molecular orbital diagram of NO. Nitric oxide is a heteronuclear molecule that exhibits mixing. The construction of its MO diagram is the same as for the homonuclear molecules. It has a bond order of 2.5 and is a paramagnetic molecule. The energy differences of the 2s orbitals are different enough that each produces its own non-bonding σ orbitals.
N 2 is a weaker pi-acceptor than CO, reflecting the nature of the π* orbitals on CO vs N 2. For this reason, few examples exist of complexes containing both CO and N 2 ligand. Transition metal-dinitrogen complexes can contain more than one N 2 as "end-on" ligands, such as mer-[Mo(N 2) 3 (PPr n 2 Ph) 3], which has octahedral geometry. [15]
The qualitative approach of MO analysis uses a molecular orbital diagram to visualize bonding interactions in a molecule. In this type of diagram, the molecular orbitals are represented by horizontal lines; the higher a line the higher the energy of the orbital, and degenerate orbitals are placed on the same level with a space between them.
A program for the extended Hückel method is YAeHMOP which stands for "yet another extended Hückel molecular orbital package". [10] YAeHMOP has also been merged with the Avogadro open-source molecular editor and visualizer to enable calculations directly from the Avogadro graphical user interface for materials that are periodic in one, two, or ...
The coefficients are the weights of the contributions of the n atomic orbitals to the molecular orbital. The Hartree–Fock method is used to obtain the coefficients of the expansion. The orbitals are thus expressed as linear combinations of basis functions , and the basis functions are single- electron functions which may or may not be ...
Molecular orbital diagram of He 2. Bond order is the number of chemical bonds between a pair of atoms. The bond order of a molecule can be calculated by subtracting the number of electrons in anti-bonding orbitals from the number of bonding orbitals, and the resulting number is then divided by two. A molecule is expected to be stable if it has ...
Mo(=NR) 2 Cl 2 (12 e −) In the latter case, there is substantial donation of the nitrogen lone pairs to the Mo (so the compound could also be described as a 16 e − compound). This can be seen from the short Mo–N bond length, and from the angle Mo–N–C(R), which is nearly 180°. Counter-examples: trans-WO 2 (Me 2 PCH 2 CH 2 PMe 2) 2 (18 ...
The MO diagram for dihydrogen. In the classic example of the H 2 MO, the two separate H atoms have identical atomic orbitals. When creating the molecule dihydrogen, the individual valence orbitals, 1s, either: merge in phase to get bonding orbitals, where the electron density is in between the nuclei of the atoms; or, merge out of phase to get antibonding orbitals, where the electron density ...