Experimental and theoretical approach to the electronic structure and the molecular conformation of azabiphenyls. Assymetric bipyridines

[1]  V. Barone,et al.  General trends in the molecular physics of azabiphenyls , 1983 .

[2]  Donald E. Williams,et al.  Lone-pair electronic effects on the calculated ab initio SCF-MO electric potential and the crystal structures of azabenzenes , 1983 .

[3]  H. A. Kołodziej,et al.  Experimental and theoretical approach to molecular dynamics of pyridine derivatives and related molecules from dielectric relaxation measurements. 1. 2,3'-Bipyridyl in the liquid state , 1983 .

[4]  F. Momicchioli,et al.  A new indo-type procedure for conjugated non-rigid molecules. I. Ground-state conformations and barriers to internal rotation , 1982 .

[5]  V. Barone,et al.  Relative ordering and spacing of n and .pi. levels in isomeric bipyrimidines. A theoretical and gas-phase UV photoelectron spectroscopic study , 1982 .

[6]  H. Brandi,et al.  Fractional occupation in the hartree-fock method , 1980 .

[7]  N. Russo,et al.  Conformational study of bipyrimidines theoretical ab initio and experimental PMR study of 2,2'-bipyrimid1ne dissolved in a nematic solvent , 1980 .

[8]  G. Diercksen,et al.  Interpretation of the photoelectron spectra of the azabenzenes by many-body calculations , 1979 .

[9]  L. Åsbrink,et al.  HAM/3, a semi-empirical MO theory. III. Unoccupied orbitals , 1977 .

[10]  L. Åsbrink,et al.  HAM/3, a semi-empirical MO theory. I. The SCF method , 1977 .

[11]  L. Åsbrink,et al.  HAM/3, a semi-empirical MO theory. II. Photoelectron spectra , 1977 .

[12]  J. D. Bene.  Molecular orbital theory of the hydrogen bond.: XVI. A comparative study of pyridine and the diazines as proton acceptors in ground and excited n → π* states , 1976 .

[13]  J. D. Bene.  Molecular orbital theory of the hydrogen bond. XIII. Pyridine and pyrazine as proton acceptors , 1975 .

[14]  J. Almlöf.  AB initio calculations on the equilibruim geometry and rotation barriers in biphenyl , 1974 .

[15]  J. Almlöf,et al.  AB initio SCF LCAO MO Calculations on styrene , 1974 .

[16]  H. Günther,et al.  Nuclear Magnetic Resonance Spectra of 2,2'-Bipyridyl , 1965 .

[17]  J. Goldstein,et al.  Microwave Spectrum and Dipole Moment of Pyridine , 1954 .

[18]  E. Ōsawa,et al.  A reparameterization of empirical hydrocarbon force field MM2 for improved performance in torsional energy surface calculations , 1983 .

[19]  L. Åsbrink,et al.  HAM/4, an improved Semiempirical MO Method, Based Upon Slater's Shielding Concept , 1980 .

[20]  H. Hofmann,et al.  Quantum chemical calculations for the determination of the molecular structure of conjugated compounds: Part XIV. On the conformational structure of α-diimine ligands , 1979 .

[21]  A. Lösche,et al.  Structural changes at the phase transition of TGS investigated by high-resolution 13C-NMR , 1978 .

[22]  D. Pérahia,et al.  Success of the PCILO method and failure of the CNDO/2 method for predicting conformations in some conjugated systems , 1973 .

[23]  G. D. Alti,et al.  MO calculations on the preferred conformation and electronic structure of phenylpyridines and bipyridines , 1971 .