Zobrazeno 1 - 10
of 26
pro vyhledávání: '"Julia C. Tai"'
Autor:
Julia C. Tai, Norman L. Allinger
Publikováno v:
Journal of Computational Chemistry. 19:475-487
Electron correlation at the MollerPlesset second-order level was incorporated into the -system portion of MM3 calculations for several conformers of 10 annulene, 18 annulene, bicyclo 5.3.1 undecapentaene, and bicyclo 4.4.1 undecapenta
Publikováno v:
Journal of the American Chemical Society. 115:11906-11917
The MM3 force field has been extended to cover aromatic heterocycles of the pyridine and pyrrole types. Structures (32 compounds), heats of formation (35 compounds), dipole moments (35 compounds), and vibrational spectra (11 compounds) have been exam
Publikováno v:
ChemInform. 25
The MM3 force field has been extended to cover aromatic heterocycles of the pyridine and pyrrole types. Structures (32 compounds), heats of formation (35 compounds), dipole moments (35 compounds), and vibrational spectra (11 compounds) have been exam
Publikováno v:
Journal of Computational Chemistry. 11:868-895
The MM3 molecular mechanics program has been extended to conjugated systems. A VESCF method is applied to the pi-system to calculate bond orders, from which various stretching and torsional parameters are obtained. The procedure gives somewhat better
Publikováno v:
Journal of Computational Chemistry. 8:581-603
The molecular mechanics (MMP2) program and procedures for the treatment of conjugated hydrocarbons, and some of the results which they can achieve are described. The program is an updated version of the similar MMP1 program, but contains some differe
Autor:
Norman L. Allinger, Julia C. Tai
Publikováno v:
Journal of the American Chemical Society. 98:7928-7932
Publikováno v:
Journal of Computational Chemistry. 10:635-647
The molecular mechanics calculations reported earlier for nitrogen heterocycles have now been extended to include the title compounds, and related molecules. It is in general possible to calculate these structures with an accuracy that compares favor
Autor:
Julia C. Tai, Norman L. Allinger
Publikováno v:
Journal of the American Chemical Society. 99:4256-4259
Publikováno v:
Journal of Computational Chemistry. 8:1051-1056
Autor:
Julia C. Tai, Norman L. Allinger
Publikováno v:
Tetrahedron. 37:2755-2761
The molecular structures and the electronic spectra of the geometric isomers of a model carotenoid polyene, 6,11-dimethylhexadecaheptaene, were calculated. It was concluded that solvent effects and conformational isomerization must be taken into acco