Browsing by Author "107262ed-e77d-4a10-a753-cb9509dcc1d5"
Now showing items 1-6 of 6
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Gómez, Badhin; Chattaraj, Pratim K.; Chamorro, E.; Contreras Ramos, Renato; Fuentealba Rosas, Patricio (2002)The Claisen rearrangement of allyl phenyl ether, allyl phenylamine, and allyl phenyl thioether, together with the family of H, CH3, OCH3, Cl, F, and CN, meta-substituted molecules, is studied within a density functional ...
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Chattaraj, Pratim K.; Chamorro, E.; Fuentealba Rosas, Patricio (Elsevier, 1999)The possibility of gaining insight into chemical bonding and reactivity through various local temperatures and associated entropy densities is explored. Comparisons of these quantities with other local reactivity descriptors ...
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Fuentealba Rosas, Patricio; Simón-Manso, Y.; Chattaraj, Pratim K. (American Chemical Society, 2000)The validity of the minimum polarizability principle upon electronic excitation is studied as a companion principle of that obtained by Chattaraj and Poddar in the case of the maximum hardness principle. Twelve diatomic ...
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Chattaraj, Pratim K.; Gómez, Badhin; Chamorro, E.; Santos, J.; Fuentealba Rosas, Patricio (American Chemical Society, 2001)A thorough quantitative analysis of the HSAB principle is performed. Complex formation reactions of a typical soft acid, Ag+, and typical hard acid, HF, with the bases XH3 (X = N, P, As) are studied using the DFT/B3LYP ...
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Chattaraj, Pratim K.; Fuentealba Rosas, Patricio; Jaque, Pablo; Toro Labbé, Alejandro (American Chemical Society, 1999)Molecular vibrations in ammonia (NH3) and hydrogen sulfide (H2S), and internal rotations in hydrogen peroxide (HOOH), hydrogen thioperoxide (HSOH), hydrogen persulfide (HSSH), and ethylene (C2H4) are studied using ab initio ...
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Chattaraj, Pratim; Fuentealba Rosas, Patricio; Gómez, Badhin; Contreras Ramos, Renato (2000)Electrocyclic transformation between cis-butadiene and cyclobutene has been studied at the HF and DFT levels with 6-311G** basis sets. The disrotatory stationary point with two imaginary vibrational frequencies is associated ...