Zobrazeno 1 - 10
of 13
pro vyhledávání: '"35"'
Publikováno v:
Journal of the American Chemical Society. 99:5901-5909
Autor:
Morton Raban, Gaku Yamamoto
Publikováno v:
Journal of the American Chemical Society. 101:5890-5895
Autor:
Rodney L. Willer, Ernest L. Eliel
Publikováno v:
Journal of the American Chemical Society. 99:1936-1942
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
Autor:
Natsuko Motokawa, Tatsuya Mori, Masahiro Yamashita, Kunihisa Sugimoto, Hitoshi Miyasaka, Satoshi Matsunaga, Naoki Toyota, Kim R. Dunbar
Publikováno v:
Journal of the American Chemical Society. 132:1532-1544
The isostructural series of two-dimensional (2-D) fishnet-type network compounds, [{Ru(2)(O(2)CCF(3))(4)}(2)(TCNQR(x))] x n(solv) (R(x) = H(4), 1; Br(2), 2; Cl(2), 3; F(2), 4; F(4), 5), has been synthesized from the reactions of a paddlewheel diruthe
Publikováno v:
Journal of the American Chemical Society. 127:15983-15988
There is a discrepancy between the observed and calculated stability of trans-cycloheptene (t-CHP). Generation of t-CHP has always led to its low-temperature (-40 degrees C) isomerization to cis-cycloheptene (c-CHP). However, force field and semiempi
Publikováno v:
Journal of the American Chemical Society. 124:2035-2041
The electronic structure of the blue-copper site of Pseudomonas aeruginosa azurin has been investigated by ab initio multireference determinantal configuration interaction (MRD-CI) calculations. A truncated site consisting of copper and its three equ
Publikováno v:
Journal of the American Chemical Society. 120:5622-5627
The [3,3]-sigmatropic shifts of 1,5-hexadiyne, 1,2-hexadien-5-yne, 1,2,5-hexatriene, 1,2,4,5-hexatetraene, and 1-hexen-5-yne were studied, using a hierarchy of methods (RHF/6-31G*, MP2//RHF/6-31G*, BLYP/6-31G*, Becke3LYP/6-31G*, and CASSCF/6-31G*). H
Autor:
Jerzy Leszczynski, Jan Florián
Publikováno v:
Journal of the American Chemical Society. 118:3010-3017
The energetic provisions for Lowdin's DNA mutational mechanism (Lowdin, P. O. Rev. Mod. Phys. 1963, 35, 724) of the formation of substitution DNA mutations were investigated for the guanine·cytosine Watson−Crick base pair. The structures studied i
Autor:
Mark S. Gordon, Jan H. Jensen
Publikováno v:
Journal of the American Chemical Society. 117:8159-8170
A thorough ab initio study of how the addition of successive water molecules shifts the gas phase zwitterion-neutral equilibrium of the amino acid glycine toward that of the solution phase is presented. Of particular interest is the number of water m