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 Computational study on intermolecular charge transfer complex of

DOI
2,2′-bipyridine with picric acid: TD-DFT, NBO and QTAIM analysis
Amirat, Samia (Laboratory of Applied Chemistry, Department of Material
Sciences, Faculty of Mathematical, Informatics and Material sciences,
University of 08 Mai 1945, Guelma (Algeria)); Zaboub, Amal (Laboratory of
Applied Chemistry, Department of Material Sciences, Faculty of
Mathematical, Informatics and Material sciences, University of 08 Mai 1945,
Guelma (Algeria)); Merdes, Rachid (Laboratory of Applied Chemistry,
Department of Material Sciences, Faculty of Mathematical, Informatics and
Material sciences, University of 08 Mai 1945, Guelma (Algeria)); Madi, Fatiha
(Laboratory of Computational Chemistry and Nanostructures, Department of
Material Sciences, Faculty of Mathematical, Informatics and Material Sciences,
University of 08 Mai 1945, Guelma (Algeria)); Nouar, Leila (Laboratory of
Computational Chemistry and Nanostructures, Department of Material
Sciences, Faculty of Mathematical, Informatics and Material Sciences,
University of 08 Mai 1945, Guelma (Algeria)); Bououdina, Mohamed
(Department of Physics, College of Science, University of Bahrain, PO Box
32038, Kingdom of Bahrain (Bahrain)); Gheid, Abdelhak (Laboratory of Water
and Environmental Sciences, Messadia Med Cherif University, Souk Ahras
(Algeria)), E-mail: samia.amirat@univ-guelma.dz
2019

Abstract

[en] In this research work, the charge transfer complex of 2,2′-bipyridine with
picric acid a 1:1 stoichiometry has been investigated by using quantum
chemical calculations B3LYP/6-311++G(d, p), CAM- B3LYP/6-311++G(d, p),
PBE0/6-311++G(d, p) and M06-2X/6-311++G(d, p) level of theory. Binding
energies (ΔE int, ΔH int and ΔG int), reactivity descriptors, HOMO and LUMO
orbitals, TD-DFT, NBO and QTAIM analysis have been determined. The results
demonstrate that the complex formation is energetically favorable in vacuum
and in chloroform. Furthermore, TD-DFT, NBO and QTAIM analysis suggest
that a charge transfer occurs by the establishment of H-bond interaction
essentially between O(8) of the picric acid and H(19) of 2,2′-bipyridine. (paper)
Primary Subject

INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY (S37)

 Secondary Subject

MATERIALS SCIENCE (S36)

Source

Available from http://dx.doi.org/10.1088/2053-1591/ab1507; Country of input:

International Atomic Energy Agency (IAEA)

Record Type

Journal Article

Journal

Materials Research Express (Online); ISSN 2053-1591; Worldcat; v. 6(7); [11 p.]

Country of publication

United Kingdom

Descriptors (DEI)

BINDING ENERGY, BIPYRIDINES, CHLOROFORM, COMPUTER-AIDED MANUFACTURING,

INTERACTIONS, PICRIC ACID, REACTIVITY, STOICHIOMETRY

Descriptors (DEC)

AROMATICS, AZINES, CHEMICAL EXPLOSIVES, CHLORINATED ALIPHATIC

HYDROCARBONS, ENERGY, EXPLOSIVES, HALOGENATED ALIPHATIC HYDROCARBONS,
HETEROCYCLIC COMPOUNDS, HYDROCARBONS, HYDROXY COMPOUNDS,
MANUFACTURING, NITRO COMPOUNDS, ORGANIC CHLORINE COMPOUNDS, ORGANIC
COMPOUNDS, ORGANIC HALOGEN COMPOUNDS, ORGANIC NITROGEN COMPOUNDS,
PHENOLS, PYRIDINES

Language

English

Reference Number

51112266

INIS Volume

51

INIS Issue

47

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