2,2'-fluoro biphenyl WebPage

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2,2-fluoro biphenyl

The calculations for the bond lengths of this molecule are presented below, with the 6-21G level of theory being the best match to the literature values for the bond lengths in the molecule.

The bond lengths for the 6-21G calculation.

The bond lengths for the 6-31G calculation.

The bond lengths for the DZV calculation.

Table 1: Experimental values for the bond lengths in the 2,2-fluoro biphenyl molecule from the 6-21G calculation compared to the literature values⁶. The C-C and C=C bond lengths were averaged for both the experimental value, as this molecule is made of two benzene rings.

Bond	Experimental Value (Angstroms)	Literature Value⁶ (Angstroms)	Percent Error
Benzene Ring	1.41	1.44	2%
C-C	1.47	1.54	5%
C-H	1.10	1.09	1%
C-F	1.36	1.33	2%

The bond angles from the calculations were 120^o for the molecule.

This is the highest occupied molecular orbital at 49.

This is the lowest unoccupied molecular orbital at 50.

This orbital would become occupied if the molecule was in the excited state.

This is the electrostatic potential of 2,2-fluoro biphenyl. The red represents the area with the most electrostatic potential, while the blue color represents the area with the least electrostatic potential.

The partial atomic charge of a molecule is created by an uneven distribution of electrons across the bonds of the molecule.

No IR spectrum could be found for the 2,2-fluoro biphenyl molecule.

The dipole moment of this molecule could not be found, but the calculated value was 0.562316 D.

The electronic transition energy for 2,2-fluoro biphenyl was calculated as shown below in table 2.

Table 2: The calculated values for electronic transition.

Oscillator Strength (unitless)	Wavelength (nm)
2.103698	160.39

The calculations in this lab differ compared to those from the article Twist Angles and Rotational Energy Barriers of Biphenyl and Substituted Biphenyls from The Journal of Physical Chemistry A by the level of theory used to preform the calculation. In the article, they used the 6-31G level of theory⁷ while this lab used the 6-21G level of theory.

Based on template by A. Herráez as modified by J. Gutow

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