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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 ...
1π → 1π* ultraviolet absorption bands and electronic charge transfers in singlet excited states of sulfur aromatic heterocycles
(2005)
Indoline-2-thione (BC), benzimidazole-2-thione (BN), benzoxazole-2-thione (BO), and benzothiazole-2-thione (BS) define an interesting series of aromatic compounds containing a NCS synthonic unit in a heterocyclic ring of ...
ABINITIO MOLECULAR-ORBITAL CALCULATIONS OF THE POLAR TENSORS AND VIBRATIONAL INTENSITIES OF HC3N
(Elsevier Science BvAmsterdamHolanda, 1988)
Molecular orbital calculations of binuclear systems of Fe, Co and Ni derivatives of pentalene, s-indacene and as-indacene
(Elsevier, 1997)
Extended Hückel calculations on a whole family of dinuclear complexes of pentalene, s-indacene and as-indacene allow a general rationalization of the structural and physical features of these compounds, mainly based on ...
Theoretical study of the ionization of liquid water from its several initial orbitals by fast electron impact
(IOP Publishing, 2015-08)
We theoretically study the single ionization of liquid water by energetic electrons through one active-electron first-order model. We analyze the angular ejected electron spectra corresponding to the most external orbitals ...
Comparative parametric method 5 (PM5) study of trans-stilbene
(Elsevier Science BvAmsterdamHolanda, 2004)