Twist Angles and Rotational Energy Barriers of Biphenyl and Substituted Biphenyls. Grein, F. The Journal of Physical Chemistry A, 106(15):3823–3827, American Chemical Society, April, 2002. ![Twist Angles and Rotational Energy Barriers of Biphenyl and Substituted Biphenyls [link]](https://bibbase.org/img/filetypes/link.svg "link")
Paper doi abstract bibtex Using B3LYP/6-311+G* and other methods, twist angles and torsional energies were obtained for biphenyl (BP), 2-halogen BPs, 2,2‘-dihalogen BPs, and 3,3‘-dihalogen BPs, the halogens ranging from F to I. The results were compared with available gas phase and X-ray data. 2,2‘-difluoro BP has a rotational double minimum, at 57.9 and 128.9°, whereas the other 2,2‘-dihalogen BPs have a single minimum at dihedral angles ranging from 84.9 to 94.8°. All 3,3‘-dihalogen BPs have a double minimum at about 45 and 135°. Optimized twist angles and energy barriers were also calculated for 2,2‘-dimethyl BP and for perfluoro as well as perchloro BP. Most structures are accounted for by steric effects. For 2,2‘-dihalogen BPs, however, attractive forces also appear to play a role, as evidenced by the dihedral angle of 2,2‘-dichloro BP lying well below 90°.
@article{grein_twist_2002,
title = {Twist {Angles} and {Rotational} {Energy} {Barriers} of {Biphenyl} and {Substituted} {Biphenyls}},
volume = {106},
issn = {1089-5639},
url = {https://doi.org/10.1021/jp0122124},
doi = {10.1021/jp0122124},
abstract = {Using B3LYP/6-311+G* and other methods, twist angles and torsional energies were obtained for biphenyl (BP), 2-halogen BPs, 2,2‘-dihalogen BPs, and 3,3‘-dihalogen BPs, the halogens ranging from F to I. The results were compared with available gas phase and X-ray data. 2,2‘-difluoro BP has a rotational double minimum, at 57.9 and 128.9°, whereas the other 2,2‘-dihalogen BPs have a single minimum at dihedral angles ranging from 84.9 to 94.8°. All 3,3‘-dihalogen BPs have a double minimum at about 45 and 135°. Optimized twist angles and energy barriers were also calculated for 2,2‘-dimethyl BP and for perfluoro as well as perchloro BP. Most structures are accounted for by steric effects. For 2,2‘-dihalogen BPs, however, attractive forces also appear to play a role, as evidenced by the dihedral angle of 2,2‘-dichloro BP lying well below 90°.},
number = {15},
urldate = {2023-03-17},
journal = {The Journal of Physical Chemistry A},
publisher = {American Chemical Society},
author = {Grein, Friedrich},
month = apr,
year = {2002},
pages = {3823--3827},
}
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