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S-O Valence force constants of sulfoxides by quantum chemical methods
(1992)
S-O stretching force constants in a series of synmetrical sulfoxide compounds were calculated from quantum chemical methods. Molecular geometries were obtained from experimental data and from MNDO and PM3 calculations. S-O ...
A Vibrational and theoretical interpretation of the conformation of mono- and disubstituted N-benzylideneanilines
(1991)
Infrared data for N-benzylideneanilines mono- and disubstituted predict, in agreement with CNDO molecular orbital calculations, that the internal energy transfer is induced mainly by a donor group in para position of the ...
Calculation oí the Nucleophilic Superdelocalizability by the CNDO/2 Method
(American Pharmaceutical Association, 1982-08-04)
New basis set for molecular calculations 11. A CNDO study of electric dipole moments and electronic valence population on AH and AB systems using the modified Slater orbitals.
(Journal of Physics B: Atomic and Molecular Physics, 1980)
The modified Slater orbitals (MSO) basis set is utilised in calculation of the
electronic valence population and the electric dipole moments in AH and AB systems, A
and B being a second-row elements (from B to F). The ...
Hydrogen bond: Second order effects on potentials calculated by CNDO/2 method
(1974)
Second order perturbation theory (SOP) has been used to introduce electronic correlation effects on CNDP/2 calculated quantities like stabilization energy, proton potential curves, intermolecular dependence on distance and ...
A quantum-chemical and experimental study of the hallucinogen (k)- 1-(2,5-dimethoxy-4-nitrophenyl)-2-aminopropane (DON)
(Elsevier Science, 1987-06-05)
The electronic structure of 1-(2,5-dimethoxy-4-nitrophenyl)-2-aminopropane (DON) was calculated at
the CND0/2 level, and the racemic compound was synthesized and found to be hallucinogenic at doses of 4 mg. DON
differs ...
A quantum-chemical and experimental study of the hallucinogen (±)-1-(2,5-dimethoxy-4-nitrophenyl)-2-aminopropane (DON)
(1987)
The electronic structure of 1-(2,5-dimethoxy-4-nitrophenyl)-2-aminopropane (DON) was calculated at the CNDO/2 level, and the racemic compound was synthesized and found to be hallucinogenic at doses of 4 mg. DON differs ...
New basis set for molecular calculations 11. A CNDO study of electric dipole moments and electronic valence population on AH and AB systems using the modified Slater orbitals.
(Journal of Physics B: Atomic and Molecular Physics, 1980)