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    The geometry of the molecule shows bond lengths between carbon and hydrogen atoms as well as the bonding relationship with the nitro-group.  The partial negative charge on one of the oxygen atoms and a partial positive charge on the nitrogen atom depict the various molecular dipole moments calculated via the ab initio level of theory.  These dipole moments can be correlated with UV-Vis transition energy as shown below in the table of dipole moments from ground state to excited states.

Table 1.  Cis-transition dipole moments of nitrobenzene from ground state to excited states.  The calculations were performed using the optimized geometry of the molecule along with the double zeta valence (DZV) basis set.  The unit of energy is Debye.

Table 2.  Initial dipole moments before optimization.

    Given the discrepancies between the experimental and calculated values, the dipole moments were improved by adding a combination of the following diffuse functions:  D-heavy atom polarization, F-heavy atom polarization, light atom polarization.  The best optimization was determined to be a combination of one D-heavy atom polarization and one light atom polarization with a dipole moment of 5.087 767 Debye. 

    The electrostatic potential is shown as an all-encompassing electric field surrounding the molecule.  The color gradient of the field represents the changes in the potential energy in relation to the charge distribution.  This attribute coincides with the partial atomic charges on the nitro-substituent group. 

    The lowest unoccupied molecular orbital (LUMO) is shown using the optimized geometry and DZV basis set.  Molecular orbitals are shown surrounding all atoms in the molecule, which is consistent with the molecular orbital (MO) theory, where the LUMO is the lowest energy state of unoccupied orbitals.  According to the MO theory, delocalized electrons become excited and transition from the HOMO to the LUMO.  This transition energy can be approximated using the ab initio level of theory.

By clicking on the button below, a figure of the molecule can be viewed that shows a visual representation of the lowest unoccupied molecular orbital (LUMO).

    The optimized geometry and double zeta valence (DZV) basis set were used to obtain the highest occupied molecular orbital (HOMO) for the molecule.  The balloon-like surfaces above and below each sulfur atom represent electron occupied pi-orbitals. 

By clicking on the button below, a figure of the molecule can be viewed that shows a visual representation of the highest occupied molecular orbital (HOMO).

    The figure represents the stage when the valence electrons are in the highest energy state.  The red and blue-colored orbitals represent the difference in phases for the pi and sigma orbitals.

1.     Mihalick, J. Gutow, J. Quantum Calculations 2016, p 1-12.  

2.     Chlorine. Chlorine, http://webbook.nist.gov/cgi/cbook.cgi?id=7782-50-5 (accessed Mar 3, 2016).

3.     Carbon disulfide. Carbon disulfide, http://webbook.nist.gov/cgi/cbook.cgi?id=75-15-0 (accessed Mar 2, 2016).

4.     Benzene, nitro-. Benzene, nitro-, http://webbook.nist.gov/cgi/cbook.cgi?id=c98953 (accessed Mar 3, 2016).

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