Journal ArticleDOI
Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
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In this paper, a new parametric quantum mechanical molecular model, AM1 (Austin Model l), based on the NDDO approximation, is described, in which the major weaknesses of MNDO, in particular failure to reproduce hydrogen bonds, have been overcome without any increase in computing time.Abstract:
A new parametric quantum mechanical molecular model, AM1 (Austin Model l), based on the NDDO approximation, is described. In it the major weaknesses of MNDO, in particular failure to reproduce hydrogen bonds, have been overcome without any increase in computing time. Results for 167 molecules are reported. Parameters are currently available for C, H, 0, and N.read more
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Modified all-valence INDO/spd method for ground and excited state properties of isolated molecules and molecular complexes
TL;DR: In this article, a semi-empirical all-valence method, GRINDOL (Ghost and Rydberg INDO), based on the INDO approximation, is described.
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Asymmetric Catalysis in the [2+2+2] Cycloaddition of Arynes and Alkynes: Enantioselective Synthesis of a Pentahelicene
TL;DR: The use of BINAP-based palladium catalysts in the reaction of 7-methoxy-1,2-didehydronaphthalene (2) and dimethyl acetylenedicarboxylate (DMAD) affords non-racemic 9,12-dimethoxypentahelicene 1 with reasonable ees, among other cycloaddition products as discussed by the authors.
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A theoretical reinvestigation of the nucleic bases adenine, guanine, cytosine, thymine and uracil using AM1
TL;DR: The geometries and relative energies for different tautomers of the nucleic bases adenine, guanine, cytosine, thymine and uracil were calculated with full geometry optimization using the AM1 method and the tautomer found by experiment is also the most stable one, as predicted by AM1.
Journal ArticleDOI
NDDO fragment self-consistent field approximation for large electronic systems
TL;DR: In this paper, a semi-empirical NDDO method for treating very large molecules is presented, where the extended molecular system is divided into a relatively small subsystem where substantial chemical changes take place and an environment remaining more or less unperturbed during the process.
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Solvent Effects on Conformationally Induced Enhancement of the Two-Photon Absorption Cross Section of a Pyridinium-N-Phenolate Betaine Dye. A Quantum Chemical Study
TL;DR: In this article, a study of the influence of the solvent on the electronic contributions to the two-photon absorption cross section (δ) of the simplest pyridinium-N-phenolate betaine dye molecule is presented.