Electronegativity and hardness as coordinates in structure stability diagrams.
نویسندگان
چکیده
With electronegativity and hardness of an atom defined as 1/2(I + A) and 1/2(I - A), respectively, where I and A are the ionization potential and electron affinity, electronegativity difference and hardness sum are proposed as coordinates in structure stability diagrams. With these coordinates a successful topological classification of the crystal structures of octet and suboctet binary compounds is obtained, and a clear delineation of the structural classes portraying chemical periodicity is found.
منابع مشابه
Investigation of relationship with electron configuration of chemical hardness, absolute electronegativity and electrophilicity
Chemical hardness (), absolute electronegativity (), and electrophilicity () have importantapplications in inorganic chemistry. These concepts are defined quantitatively as � � �� � ����,� � �� � ����, � � ������Where I is the ionization energy and A is the electron affinity. In thisstudy, graphical method was used to see the relation of electron configuration with chemicalhardness, absolute el...
متن کاملDerivation of ionization energy and electron affinity equations using chemical hardness and absolute electronegativity in isoelectronic series
Chemical hardness () and absolute electronegativity () have important applications in chemistry. Inthe conceptual Density Functional theory (DFT), these concepts has been associated with electronicenergy and the relationship with ionization energy (I) and electron affinity (A) of these concepts hasbeen given. In this study, graphical method was used in order to see the relationship with the ato...
متن کاملEffect of Overage Hardening Heat Treatment on the Micro Structure and Hardness of Nickel-based Super Alloy Rene-80
Rene-80 nickel-base superalloy as an alloy for production of the jet turbine blades shows high mechanical properties as well as microstructure stability during the high temperature engine operation. In this research, age hardening heat treatment cycle was done on the as-cast Rene-80 superalloy. In the following, microstructure, elemental analysis of phases and macro-hardness of the alloy before...
متن کاملToward an Alternative Hardness Kernel Matrix Structure in the Electronegativity Equalization Method (EEM)
This study presents an alternative of the Electronegativity Equalization Method (EEM), where the usual Coulomb kernel has been transformed into a smooth function. The new framework, as the classical EEM, permits fast calculations of atomic charges in a given molecule for a small computational cost. The original EEM procedure needs to previously calibrate the different implied atomic hardness an...
متن کاملQuantum Chemical Modeling of N-(2-benzoylphenyl)oxalamate: Geometry Optimization, NMR, FMO, MEP and NBO Analysis Based on DFT Calculations
In the present work, the quantum theoretical calculations of the molecular structure of the (N-(2-benzoylphenyl) oxalamate has been investigated and are evaluated using Density Functional Theory (DFT). The geometry of the title compound was optimized by B3LYP method with 6-311+G(d) basis set. The theoretical 1H and 13C NMR chemical shift (GIAO method) values of the title compound are calculated...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Proceedings of the National Academy of Sciences of the United States of America
دوره 82 2 شماره
صفحات -
تاریخ انتشار 1985