Density functional theory conceptual

This so-called Hirshfeld scheme is particularly popular within the so-called conceptual density functional theory (DFT) [26,27], The weighting function, which identifies the AIM as one that is most similar to the isolated atom [28], has been shown to be directly derivable from information entropy [6,29-33]. Here again, the atoms do not... 

Conceptual density functional theory (DFT) [1-7] has been quite successful in explaining chemical bonding and reactivity through various global and local reactivity descriptors as described in the previous chapters. The Fukui function (FF) [4,5] is an important local reactivity descriptor that is used to describe the relative reactivity of the atomic sites in a molecule. The FF [4,5] is defined as... 

Conceptual Density Functional Theory Toward an Alternative Understanding of Noncovalent Interactions... 

Fukui, K. 1987. Role of frontier orbitals in chemical reactions. Science 218 747-754. Geerlings, P., De Proft, F., and W. Langenaeker. 2003. Conceptual density functional theory. Chem. Rev. 103 1793-1873. 

Huang, Y., Zhong, A., Rong, C., Xiao, X., and Liu, S. 2008. Structure, spectroscopy, and reactivity properties of porphyrin pincers A conceptual density functional theory and time-dependent density functional theory study. J. Phys. Chem. A 112 305-311. 

E = Si) and EN(R)CH=CHNR (e.g. 2, E = Si) (R = H, Bu ) have been reported " " it was concluded that there is significant p -p -delocalisation for the latter compounds. The relationship between stability, acid-base and spin properties, nucleophilicity and electrophilicity in a series of silylenes was studied by conceptual density functional theory." ... 

Geerlings P, De Proft F, Langenaeker W. Conceptual density functional theory. Chem Rev 2003 103 1793-1873. 

From the theoretical point of view, the electrophilicity concept has been recently discussed in terms of global reactivity indexes defined for the ground states of atoms and molecules by Roy et al.18 19. In the context of the conceptual density functional theory (DFT), a global electrophilicity index defined in terms of the electronic chemical potential and the global hardness was proposed by Maynard et al.20 in their study of reactivity of the HIV-1 nucleocapsid protein p7 zinc finger domains. Recently, Parr, Szentp ly and Liu proposed a formal derivation of the electrophilicity, co, from a second-order energy expression developed in terms of the variation in the number of electrons.21... 

Fukui Function, Local Reactivity, Cytochrome, Compound I, Metabolism, Conceptual Density Functional Theory, Fmodepside, Chlorpyrifos, Parathion... 

Abstract Quantitative structure-activity relationship (QSAR) models are generated for biological activity and toxicity in terms of global and local reactivity descriptors within a conceptual density functional theory framework. Possible anticancer activity of two new metal-borane clusters is analyzed. 

Putz, M. V., Chattaraj P. K. (2013). Electrophilicity kernel and its hierarchy through softness in conceptual density functional theory. Int. J. Quantum Chem. 113,2163-2171 (DOT 10.1002/qua.24473). 

Matito, E., Putz, M. V. (2012). New link between conceptual density functional theory and electron delocalization. J. Phys. Chem. A 115(45), 12459-12462 (DOI 10.1021/ jp200731d). 

Yet another series of MQSM can be derived from the field of study called conceptual density functional theory. In this field, many concepts are obtained that may be written as derivatives of the electron density. For a recent overview of this field, one may consult the review by Geerlings et al. or the classic textbook by Parr and Yang." One example of such a derivative is the Fukui function, defined as... 

However, the quest for the theoretical basis of the hard soft acid base behaviour has created such a surge of fundamental research in chemistry that it gave birth of a new branch of density functional based theoretical science known as Conceptual Density Functional Theory, CDFT (Geerlings et al. 2003). 

The conceptual density functional theory has added Maximum Hardness Principle, (MHP) (Pearson 1987) and Minimum Polarizability Principle, (MPP) (Chattaraj and Sengupta 1996) to the list of the fundamental laws of nature. The CDFT has been successfully exploited in elucidating and correlating mechanistic aspects viz. regio-selectivity, catalysis, aromaticity, intramolecualr rotation, inversion and isomerization reactions (Zhou and Parr 1989 Parr and Chattaraj 1991 Chattaraj et al. 1994 Pearson and PaUce 1992 Pal et al. 1993 Chattaraj et al. 1995 Ayers and Parr 2000 Ghosh et al. 2000, 2002). 

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