Gabriel Freire Sanzovo Fernandes
◽
Leonardo dos Anjos Cunha
◽
Francisco Bolivar Correto Machado
◽
Luiz Ferrão
<p>Chemical bond plays a central role in
the description of the physicochemical properties of molecules and solids and it
is essential to several fields in science and engineering, governing the
material’s mechanical, electrical, catalytic and optoelectronic properties,
among others. Due to this indisputable importance,
a proper description of chemical bond is needed, commonly obtained through
solving the Schrödinger equation of the system with either molecular orbital
theory (molecules) or band theory (solids). However, connecting these seemingly
different concepts is not a straightforward task for students and there is a gap
in the available textbooks concerning this subject. This work presents a
chemical content to be added in the physical chemistry undergraduate courses, in
which the framework of molecular orbitals was used to qualitatively explain the
standard state of the chemical elements and some properties of the resulting
material, such as gas or crystalline solids. Here in Part 1, we were able to
show the transition from Van der Waals clusters to metal in alkali and alkaline
earth systems. In Part 2 and 3 of this three-part work, the present framework
is applied to main group elements and transition metals. The original content
discussed here can be adapted and incorporated in undergraduate and graduate
physical chemistry and/or materials science textbooks and also serves as a
conceptual guide to subsequent disciplines such as quantum chemistry, quantum
mechanics and solid-state physics.</p>
Identification of isocyclosporins by collision-induced dissociation of doubly protonated species