Intermolecular Interactions THEORETICAL STUDY OF INTERMOLECULAR INTERACTIONS IN (CARBONYL) PSEUDO HALOGENATED COMPOUNDS, XC(O)Z AND X-SCN, X: F, CL, CCL2F, CCL3 AND Z: NCS, SCN

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Published: Jul 7, 2022
DOI: https://doi.org/10.26807/ia.v10i2.231

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Christian Alcívar L.
Universidad Central del Ecuador
https://orcid.org/0000-0001-6987-3107
Jonathan Buenaño P.
Universidad Central del Ecuador
Pablo Bonilla V.
Universidad Central del Ecuador
Trosky Yánez D.
Universidad Central del Ecuador
Daniel Zurita S.
Universidad Central del Ecuador
Sonia Ulic
Universidad Nacional de la Plata
Luis Ramos G.
Universidad Tecnológica Equinoccial

Abstract

The nature of the main intermolecular interactions was studied and explained by the analysis of crystallographic information files (CIF) of pseudohalogenated molecules CCl2FSCN*, CCl3SCN*, ClC(O)SCN*, FC(O)NCS*, FC(O)SCN*. Using the Hirshfeld method, the contribution of the main intermolecular interactions (2D graphs fingerprints) and the interaction energies were examined. Moreover, dimer, trimer, and pentamer structures were used to analyze AIM, NCI, and Laplacian electron density and electrostatic potential maps, by analyzing various physicochemical parameters such as lagranian G(r), virial potential energy V(r), Laplacian, Hamiltonean kinetic energy H(r) and the operator , which allowed us to identify the nature and type of intermolecular interaction, complemented by NBO analysis. The CCl2FC(O)NCS, CCl2FC(O)SCN, CCl3C(O)NCS, CCl3C(O)SCN, ClC(O)NCS, ClSCN and FSCN molecules did not have crystallographic information (CIF). Therefore, an evaluation was performed by AIM analysis, NCI, Laplacian and electrostatic potential maps. Through software such as Gaussian16W, MultiWfn, Crystal Explorer, Mercury, VMD and WinGx. There was evidence of N...S (chalcogenic), Cl...F (halogenic) and N...Cl (halogenic) sigma hole type interactions present in XC(O)SCN and XSCN molecules (CCl2FSCN*, CCl3SCN*, ClC(O)SCN*, FC(O)NCS* and FC(O)SCN*) studied from the CIF archives. Conversely, in the analysis of electrostatic potential maps and Laplacian behavior of electron density in the atoms, without crystalline structure (CIF), ClSCN evidences a decrease in electron density in the chlorine atom. Therefore, it shows the potential to form N...Cl (halogen) interactions, while FSCN, CCl2FCOSCN, and CCl3COSCN suggest the probability of N...S (chalcogenic) interactions.

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Vol. 10 No. 2 (2022): infoANALÍTICA (January-June)
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Cientific papers
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