AB INITIO INVESTIGATION OF INTERNAL ROTATION IN CONJUGATED MOLECULES AND THE ORIENTATION OF NO2 IN NITROAROMATICS : NITROBENZENE, O-MONOFLUORO- AND O, O'-DIFLUORO-NITROBENZENES
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[1] F. Crim,et al. The isomerization of nitrobenzene to phenylnitrite , 1995 .
[2] C. Bock,et al. The structure of nitrobenzene and the interpretation of the vibrational frequencies of the CNO2 moiety on the basis of ab initio calculations , 1994 .
[3] C. Bock,et al. Intramolecular hydrogen bonding and molecular geometry of 2-nitrophenol from a joint gas-phase electron diffraction and ab initio molecular orbital investigation , 1994 .
[4] T. Brill,et al. Kinetics and mechanisms of thermal decomposition of nitroaromatic explosives , 1993 .
[5] K. Yates,et al. On the ground and excited state dipole moments of planar vs. twisted nitroaniline analogues , 1991 .
[6] K. Yates,et al. Ground‐ and excited‐state dipole moments of some nitroaromatics: Evidence for extensive charge transfer in twisted nitrobenzene systems , 1990 .
[7] M. Head‐Gordon,et al. Internal rotation in conjugated molecules: nitroehtylene and nitrobenzene , 1990 .
[8] J. P. Ritchie. A look at mesomerism in nitrobenzene , 1989 .
[9] P. C. Hariharan,et al. Ab‐initioMRD–CI calculations on a CNO2 decomposition pathway of nitrobenzene , 1987 .
[10] P. Politzer,et al. Examination of some effects of NO2 rotation in nitrobenzene , 1987 .
[11] P. Politzer,et al. Properties of some possible intermediate stages in the nitration of benzene and toluene , 1985 .
[12] N. Larsen,et al. Equilibrium configuration and barriers of four fluorine substituted nitrobenzenes, obtained by microwave spectroscopy , 1980 .
[13] L. A. Carreira,et al. Raman spectra and barriers to internal rotation: biphenyl and nitrobenzene , 1977 .
[14] J. Murray,et al. X-NO2 rotational energy barriers : local density functional calculations , 1993 .
[15] Michael J. Frisch,et al. Toward a systematic molecular orbital theory for excited states , 1992 .
[16] S. Samdal,et al. The Molecular Structure of Ortho and Meta Iodonitrobenzene in the Gaseous State as Determined by the Electron-Diffraction Method. General Trends in the Bond Lengths and STO-3G* Ab Initio Calculations on Iodonitrobenzenes , 1992 .
[17] C. Bock,et al. Molecular structure of nitrobenzene in the planar and orthogonal conformations , 1990 .
[18] R. D. Topsom,et al. Abinitio Calculations of the Barriers to Rotation in Some Monosubstituted Benzenes , 1986 .
[19] Peter Murray-Rust,et al. Geometrical substituent parameters for benzene derivatives: inductive and resonance effects☆ , 1979 .
[20] G. Sørensen,et al. Microwave spectrum and planarity of nitrobenzene , 1971 .
[21] S. Nagakura,et al. Electronic spectra and electronic structures of nitrobenzene and nitromesitylene , 1964 .