Zobrazeno 1 - 10
of 130
pro vyhledávání: '"Mendel Trachtman"'
Autor:
Charles W. Bock, Mendel Trachtman
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 672:75-96
We report results from a computational study of the binding in complexes formed from one of the transition metal ions Cr+, Mn2+, or Fe3+, each of which has five valence electrons outside an Argon core, and one of the second-row hydrides (BeH2, BH3, N
Publikováno v:
Molecular Physics. 101:2451-2467
It is common knowledge that some metal ions prefer to bond to nitrogen atoms, others prefer oxygen and others select sulfur, although the mechanistic origin of this behaviour is not well understood. To provide quantitative data that can illuminate th
Publikováno v:
Journal of Chemical Information and Computer Sciences. 43:189-198
This research focuses on the use of soft computing to aid in the development of novel, state-of-the-art, nontoxic dyes which are of commercial importance to the U.S. textile industry. Where appropriate, modern molecular orbital (MO) and density funct
Autor:
Mendel Trachtman, Charles W. Bock
Publikováno v:
Inorganic Chemistry. 41:4680-4688
We report results from a computational study of the binding in complexes formed from one of the transition-metal ions Sc(+), Ti(2+), or V(3+), each of which has two valence electrons outside an argon core, and one of the second-row hydrides FH, OH(2)
Publikováno v:
Chemical Physics Letters. 351:454-458
Linear relationships have been established between the dissociation enthalpies of the monohydrates of Li+, Na+, K+, Be2+, Mg2−, Ca2+, Mn2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+, Al3+, Sc3+, Ti3+, V3+, Mn3+, Fe3+ and Ga3+ calculated at the MP2(FULL)/6-311++
Publikováno v:
Dyes and Pigments. 50:133-150
We report the results of a computational study of the possible metabolites of 4-aminoazobenzene (AAB) and its monomethoxy derivatives using density functional theory (DFT) and the semiempirical AM1 method. These calculations identify several factors
Publikováno v:
Dyes and Pigments. 48:197-207
Structures and electronic properties of the N-hydroxy metabolites (N–OH–OMe–AAB) of the monomethoxy-4-aminoazobenzene dyes (OMe–AAB) have been calculated using density functional theory with a basis set that includes polarization functions on
Publikováno v:
Structural Chemistry. 12:45-58
We present computational results from detailed gas-phase conformational analyses of the α-substituted aldehydes, glycinal and alaninal. A synplanar conformer of glycinal and a synperiplanar conformer of alaninal in which the C=O and Cα−N bonds ar
Autor:
Krishna L. Bhat, Mendel Trachtman, Les M. Sztandera, Janardhan Velga, Charles W. Bock, Harold S. Freeman
Publikováno v:
Dyes and Pigments. 46:109-119
The structural and electronic properties of the positional isomers of monomethoxy-4-aminoazobenzene (n-OMe-AAB) have been investigated using density functional theory with a basis set that includes polarization functions on all the atoms. These azo d
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 459:187-199
Ab initio molecular orbital and density functional methods have been used to study the potential energy surfaces of the substituted acetic acids HX—CH2—COOH, where X is one of the Group VIA Chalcophiles S, Se, or Te. The various conformers adopte