Vibrational analysis of substituted benzonitriles. III. Transferability of force constants--the case of some halogeno-, methoxy- and nitro-benzonitriles.
A zero-order normal coordinate analysis of both the in-plane and out-of-plane vibrations was made for 2-chloro, 6-fluorobenzonitrile, s-trichlorobenzonitrile, p- and m-methoxybenzonitriles and m-nitrobenzonitrile, transferring the force constants from our earlier work. The observed and calculated frequencies agree with an average error of 16.8 cm-1, demonstrating the transferability of the force constants obtained previously. On the basis of calculated potential energy distributions and eigenvectors, several assignments suggested by earlier workers have been revised.
Kumar
A P
AP
Department of Physics, Kakatiya University, Vidyaranyapuri, Warangal, India.
Rao
G R
GR
D000840:Anisoles / Q000737:chemistry*; D006219:Halogens / Q000737:chemistry; D008956:Models, Chemical; D009570:Nitriles / Q000737:chemistry*; D009578:Nitrobenzenes / Q000737:chemistry*; D014732:Vibration
D000840:Anisoles; D006219:Halogens; D009570:Nitriles; D009578:Nitrobenzenes; C027895:3-methoxybenzonitrile; C110438:3-nitrobenzonitrile; C072353:4-nitrobenzonitrile; C027894:4-methoxybenzonitrile; C014356:benzonitrile