Computational Study of the Nature of Tetrel Bond


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Chemistry Computational Study of the Nature of Tetrel Bond is a well-researched chemistry Master’s Thesis topic for final year students and undergraduates, it is to be used as a guide or framework for your Academic Research.


For more than a hundred years, the type of chemical bond has been distinguished according to the relative electronegativities of chemical units at the ends of a bond. Whereas, the bond of unequally electronegative on both ends is called a polar covalent or even ionic bond or a non-polar covalent bond in case of both equal.

Regardless of the type of bonded elements, the whole idea for the bond was believed to be electron driven only. In the 20th century the development of the idea, that not just the electronic relation but specific elements are also able to characterize the type of chemical bonds they establish, changed to the knowledge of chemical bonding.

Atoms change the means of their interactions when bonded to other atoms and can activate some newly generated energy states to establish bonds only by electron density interactions.

Subsequently, individual groups of elements are investigated for their characterized behaviors of bonding. In addition to the widely well studied non-covalent interactions like hydrogen, halogen, pnicogen bonds, etc., in this study tetrel bond is theoretically investigated for its nature of interaction using the energy decomposition analysis based on the block localized wavefunction (BLW) method and explained using tools like electron density maps and orbital correlation diagrams.

The general idea we got is that the driving force behind tetrel interactions is the electrostatic attraction, backed up by polarization and charge transfer between the frontier orbitals of the involved molecules



In chemistry we always see chemical moieties coming together and making bonds, involving electrons through transferring or sharing them. Besides, the chemical bonds like covalent and ionic, other chemical molecules have been recognized which bond with each other but no sharing or transfer of the electrons are involved.

The cause of such bonding is the existence of non-covalent interactions where electrons are not involved directly. Now, these interactions with the indirect involvement of electrons called non-covalent interaction can be both intermolecular, bringing different molecules together, or intra-molecular, enclosing different nodes on the same molecule.

In general, these interactions are known to be very low in energy as the strength of an individual bond, but they are of great use when applied in a huge number, holding together large crystals and supermolecules.
As the name indicates, a noncovalent interaction does not include a complete electron transfer or sharing to become an ionic or covalent bond, as it is established by interactions of an electron-deficient with an electron-rich point.

These interacting ends of activity can be located on different molecules1(intermolecular) or can be different nodes on the same molecule2 (intramolecular).

This type of interactions between molecules is explored within a wide range of chemical entities as radicals,3 metal hydrides,4 pi systems, and molecules that include atoms from halogen,6,7 pnicogen,8–10 chalcogen11group of elements and some other elements on the periodic table like (Si, Ge, Pb, Sn).

12–14 According to the literature, these bonds are comparable to the hydrogen bond6,11,15 in many characteristics as directionality,6 bond length, bond strength for multiple reasons.


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