Main group inorganics

MAIN GROUP INORGANICS, NOBLE GASES, AND ALKAEI METALS... 

Modeling the lighter main group inorganic compounds is similar to modeling organic compounds. Thus, the choice of method and basis set is nearly identical. The second-row compounds (i.e., sulfur) do have unfilled d orbitals, making it often necessary to use basis sets with d functions. 

The primary approach to the development of main group inorganic polymer chemistry has been in the preparation, characterization and utilization of polymers with an inorganic backbone which may, or may not, be protected by organic substituents (la). Important members of this class of materials which are discussed in this volume and elsewhere include ... 

In this review we summarize and attempt to correlate vibrational spectral data amassed from the literature for the main group, inorganic binary fluorides. In addition, a brief review of the matrix-isolation studies of both reactive intermediates and high-temperature fluoride vapor species is included, placing particular emphasis on the interhalogen molecules. 

A general resurgence in main group inorganic chemistry has led to a number of spectacular developments including... 

SF4 forms adducts with main group inorganic fluorides, and these have been variously described as simple Lewis acid-base systems (with SF4 behaving as the base) or as ionic systems such as [Sp3]+ [BF4] . The reactions of SF4 with organic molecules have been widely studied. The most important reaction is the conversion of a carbonyl gronp to a diflnoride (eqnation 51). 

The DREIDING force field is one of the newer force fields in this list, and was developed for the simulation of organic, biological, and main-group inorganic molecules [79]. 

This chapter concentrates on molecular-insulator-type systems that dominate main group inorganic, organic, and biochemistry and for which dispersion-related phenomena are fairly well understood. For extended metallic systems (but not for many molecular (organo)metallic complexes that are unproblematic) the situation is different, as these have a rather nonlocal (NL) electronic structure and strong... 

Generally speaking, the mechanisms of p-block element reactions are not particularly consistent with the rules outlined above. The reason for this boils down to the so-called first-row anomaly, where both first- and second-period elements (H-Ne) are all somewhat unreasonably lumped together as first row. The expression means that the chemical properties of first-row elements are anomalous relative to those of their heavier congeners. Let us go through the above four rules one by one and see how well they hold up in a main-group inorganic context. 

In conclusion, departures from the 18-electron rule are much more frequent than the exceptions to the octet rule (NVE = 8) in organic and main-group inorganic chemistry. 

The purpose of fillers in nanocomposites is to enhance mechanical and thermal properties and thus, in this case, improve their energy-harvesting performance and feasible applications. There are various fillers that can be utilized for energy-harvesting applications. These fillers can be divided into two main groups—inorganic and organic fillers—which will be explained in this chapter. 

Hartree-Fock Organic and main-group inorganic compounds, molecular and ionic crystals One hundred Ground state and transition state structures, thermochemical properties (e.g., binding energies), vibrational properties Most commonly used ab initio quantum chemical method, very well tested for organic molecules, conceptual difficulties with metals... 

Sources giving discussions generally applicable to main group inorganics are... 

Molecular mechanics modeling of main group inorganics is reviewed in... 

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