The effect of including polarization functions on the geometrical parameters calculated for benzene, fluorobenzene and cyanobenzene

✍ Scribed by Charles W. Bock; Mendel Trachtman; Philip George

• Publisher: John Wiley and Sons
• Year: 1985
• Tongue: English
• Weight: 525 KB
• Volume: 6
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540060612

✦ Synopsis

The geometrical parameters for benzene, fluorobenzene, and cyanobenzene have been calculated using the 6-31G*(5D) and 6-31G** basis sets, and, in addition, the 6-31 + G*(5D) basis set in the case of fluorobenzene. Compared to previous results obtained using the 6-31G basis set there are minor changes in the magnitude of the bond lengths and angles in the ring, but the relative values remain unaltered. The values for the ips0 angles in fluorobenzene and cyanobenzene are again somewhat less than those reported from microwave and/or electron diffraction studies. The distortion of the ring is characterized as either an elongation or a flattening with respect to the F-C1.-.C4 and N=C-C1...C4 axes, and the shape is characterized as either a broadening or a narrowing across the ring just below the F and Cn group, i.e., an increase or a decrease in the CZ ---Cs internuclear distance, relative ofthe CB ... C, distance.