Single bond electronic structure

Single bond, electronic structure of, 14 length of, 14 see also Alkane strength of, 14 Skeletal structure, 23... 

Now let us consider similar localized structures for nido boranes, which have 2n + 4 skeletal electrons and are formally derived from the hypothetical B H tetraanions by protonation of one or more B-B single bonds. The structures of the nido boranes may also be derived from a deltahedron by removal of a single vertex. " ... 

In a situation like this, any single bond-fine structure that we draw will be inadequate. How can we draw a positive charge that is spread out over two locations, and how can we draw two It electrons that are associated with three carbon atoms ... 

It is useful to represent the polyelectronic wave function of a compound by a valence bond (VB) structure that represents the bonding between the atoms. Frequently, a single VB structure suffices, sometimes it is necessary to use several. We assume for simplicity that a single VB stiucture provides a faithful representation. A common way to write down a VB structure is by the spin-paired determinant, that ensures the compliance with Pauli s principle (It is assumed that there are 2n paired electrons in the system)... 

It seems now established by NMR spectroscopic investigations that a change can take place in electronic structures and atomic configuration of the dyes depending on the polarity of the solvent. Parameters describing the transition from one single bond to more double bond character vary according to the nature of the solvent (107). 

Azulene does have an appreciable dipole moment (0.8 The essentially single-bond nature of the shared bond indicates, however, that the conjugation is principally around the periphery of the molecule. Several MO calculations have been applied to azulene. At the MNDO and STO-3G levels, structures with considerable bond alternation are found as the minimum-energy structures. Calculations which include electron correlation effects give a delocalized n system as the minimum-energy structure. ... 

Note that these compounds are covalently bonded compounds containing only hydrogen and carbon. The differences in their strucmral formulas are apparent the alkanes have only single bonds in their structural formulas, while the alkenes have one (and only one) double bond in their structural formulas. There are different numbers of hydrogen atoms in the two analogous series. This difference is due to the octet rule that carbon must satisfy. Since one pair of carbon atoms shares a double bond, this fact reduces the number of electrons the carbons need (collectively) by two, so there are two fewer hydrogen atoms in the alkene than in the corresponding alkane. 

In this chapter the results of detailed research on the realistic electronic structure of single-walled CNT (SWCNT) are summarised with explicit consideration of carbon-carbon bond-alternation patterns accompanied by the metal-insulator transition inherent in low-dimensional materials including CNT. Moreover, recent selective topics of electronic structures of CNT are also described. Throughout this chapter the terminology "CNT stands for SWCNT unless specially noted. 

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