Chemistry Reference
In-Depth Information
(Truhlar
2007
; Rzepa
2007
) and in relation with advanced/exotic characterization of
chemical bonding by the associated quantum quasi-particle called
bondon
.
The chapter unfolds the correlation of some accessible quantum mechanics results
with the physicochemical properties of different compounds. Some of the compounds
are used to obtain azoic colorants. Other studied compounds are molecules contribut-
ing to the formation of the skeleton of some natural products of vital importance
(Avram
1994
, Chap. 19,
1995
, Chaps. 22, 31, 32).
From the structural point of view, the
electronic interac-
tions are the basis when interpreting the chemical reactivity of hydrocarbons, nitrogen
heterocycles and organic functions. The behavior of aromatic hydrocarbons is com-
pared with that of nitrogen heterocycles. Mono- and polyhydroxy arens are analyzed
within the class of hydroxo compounds. The character of some aromatic amines
as substrates is put into evidence in diazotization and coupling reactions. The ther-
mal and photochemical stability of aromatic diazonium salts, both as diazotization
products and electrophilic reactants, certainly dictate their stability.
The aromaticity characterization of the investigated organic structures is under-
taken in order to compare their chemical reactivity. In order to do so, common and
recent aromaticity indicators are employed against compounds chemical hardness,
computed by the modern density functional theory and the classical Hückel one. On
the one hand, the values of the energetic indices calculated by the two methods are in
good agreement with other data presented in the literature and with the experimental
behavior of the studied compounds. On the other hand, the chemical hardness scale
determined by Hückel method is in accordance either with the potential contour maps
for the sites susceptible for electrophilic attack or with the computed global values or
chemical hardness calculated by DFT method. However, all these “classical cases”
of carbon systems will be systematically enriched by the bondonic effects at the level
of action length in molecule, i.e. predicting on the localization/delocalization degree
the chemical bond is spreading over the molecule and surrounding it encountering
the reactivity, along the associated mass and gravitational effects that makes the
structure stable or prepared to be engaged in further chemical reactions.
π − π
,
σ − π
, and n
− π
11.2
Chemical Bonding by Nonrelativistic Bondons
(Putz
2010a
)
The general physical origins of bondons and of quantum information implication
were extensively exposed in the previous chapter (Putz and Ori
2015
) as based
on quantum chemical field built within the Dirac-Bohm theory of electronic exis-
tence in chemical bonding. In what follows we actually redo the bondonic analytical
discovering by following the classical quantum mechanical way, i.e. as based on
Schrodinger formalism combined with the Bohmian characterization of non-locality
(for accounting for entangled effects of bondons in chemical bonding).
