Zobrazeno 1 - 10
of 28
pro vyhledávání: '"B. Vernon Cheney"'
Publikováno v:
International Journal of Quantum Chemistry. 24:43-59
The fsgo molecular fragment technique has been used to perform ab initio scf-mo calculations on a series of N-protonated benzomorphan congeners. Characteristics of high-energy occupied and low-energy unoccupied molecular orbitals (homos and lumos) ar
Autor:
B. Vernon Cheney
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 424:207-223
Autoxidation of linoleic acid leads to four major products: 9-hydroperoxy-10-trans-12-cis-octadecadienoic (1), 9-hydroperoxy-10-trans-12-trans-octadecadienoic (2), 13-hydroperoxy-9-cis-11-trans-octadecadienoic (3), 13-hydroperoxy-9-trans-11-trans-oct
Autor:
B. Vernon Cheney
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 364:239-270
Absolute reaction rate theory has been used to examine the processes involved in the autoxidation of lipid molecules. The AM1 semiempirical molecular-orbital procedure was employed to calculate energy barriers and evaluate pre-exponential terms of th
Autor:
B. Vernon Cheney
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 364:219-237
A variety of hydroxyl-radical reactions (hydrogen abstraction, OH addition to unsaturated molecules, and decomposition of the radical adducts) has been investigated by means of the AM1 semiempirical molecular-orbital method. A limited CI treatment wa
Autor:
B. Vernon Cheney
Publikováno v:
The Journal of Organic Chemistry. 59:773-779
MNDO calculations have provided useful insights for analysis of both the metalation and alkylation steps of the reactions of 1,5- and 2,5-substituted tetrazoles with tert-butyllithium and iodomethane. Although the results suggest that equilibrium the
Autor:
Lester A. Dolak, Ronald B. Gammill, John Tulinsky, Fusan Han, Thomas M. Judge, W. Watt, Stephen A. Mizsak, B. Vernon Cheney
Publikováno v:
ChemInform. 30
Autor:
Martin W. Schulz, B. Vernon Cheney
Publikováno v:
The Journal of Physical Chemistry. 94:6268-6273
Autor:
Gillian Phillips, B. Vernon Cheney, Lester A. Dolak, Thomas M. Judge, C. Gregory Sowell, Zhang Qingwei, Eric P. Seest, Ronald B. Gammill, Stephen A. Mizsak
Publikováno v:
Journal of the American Chemical Society. 116:12113-12114
Publikováno v:
Journal of Medicinal Chemistry. 17:583-590
Autor:
Dominic A. Zichi, B. Vernon Cheney
Publikováno v:
International Journal of Quantum Chemistry. 20:201-219
The FSGO molecular fragment technique has been employed to perform ab-initio SCF-MO calculations on morphine and naloxone in the free-base and N-protonated forms. Particular features of electronic structure which have been investigated are molecular-