Applications of Density Functional Theory to Theoretical Organic Chemistry
نویسندگان
چکیده
منابع مشابه
Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity.
Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a powerful tool for the semiquantitative study of organic reactivity. A large number of reactivity indices have been proposed in the literature. Herein, global quantities like the electronic chemical potential μ, the electrophilicity ω and the nucleophilicity N indices, and local condensed indices...
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Theoretical organic chemistry encompasses a wide range of topics, spanning from high level electronic structural calculations of simple organic molecules using well-established ab initio molecular orbital or density functional theory techniques to computer simulations of chemical reactions and interactions in solution. This article is divided into two sections: theoretical developments and appl...
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Coupled cluster methods are considered among the most accurate tools in electronic structure theory. Nonetheless relatively limited attempt seems to have been made to extend their applicability to the description of the core-excitation phenomena that are behind largely used spectroscopic techniques like x-ray absorption spectroscopy and x-ray circular dichroism. As a first step to redeem for su...
متن کاملDensity functional theory and its applications.
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The molecular structure of the stable conformation of phosphonic acid in gas phase has beencomputed by employing complete geometry optimization in Density Functional Theory(DFT) methods. The methods used for calculations are B3LYP, BP86 and B3PW91 that havebeen studied in two series of basis sets: D95** and 6-31+G(d,p) for hydrogen and oxygenatoms; LANL2DZ for phosphorus. Bond lengths and angle...
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ژورنال
عنوان ژورنال: Chemical Sciences Journal
سال: 2016
ISSN: 2150-3494
DOI: 10.4172/2150-3494.1000127