A new organotellurium compounds based on camphor, aniline and p-toluidine: preparation, characterization and theoretical study

Abstract

The present study involved the preparation of organomercury and organotellurium compounds derived from camphor and (2-amino-5-methylphenyl) mercury (II) chloride and their derivatives by a condensation reaction. Characterization of the studied compounds was carried out using infrared spectrum (IR), proton nuclear magnetic resonance spectrum ( 1 H NMR), and elemental analysis (C.H.N). The molecular structure of the organotellurium compounds was investigated using the density functional theory with hybrid functional (B3LYP) and the basis set 3-21G. Geometrical structure, HOMO surfaces, LUMO surfaces, and energy gap have been produced throughout the geometry optimization. The molecular geometry and contours for the organotellurium compounds were investigated throughout the geometrical optimization. The donor and acceptor properties have been studied by comparing the highest occupied molecular orbital energies (HOMO) of organotellurium compounds. The electronegativity, electrophilicity, Ionization potential, electron affinity, Chemical Hardness, and Chemical softness for the organotellurium compounds was calculated for the molecules under the study.

Synthesis, Characterization, and Theoretical Study of a New Organotellurium Ligands Containing Amino Group

“…A clear double package also appeared in all the compounds prepared, belonging to the NH 2 group within the range 3298-3573 cm −1 [16][17][18][19][20]. The appearance of a weak to medium intensity band in the fingerprint area for the two compounds B and C are 689 and 691 cm −1 straight, belonging to the Br-Te bond [17,[22][23][24][25]. All compounds except A showed a weak to medium intensity band within the range 481-499 cm −1 belonging to the Te-C bond [17][18][19][20][21], while those spectra which showed bands at 1256-1310 cm −1 are due to the amplitude oscillation of the C-N bond [26][27].…”

Synthesis, Characterization, and Theoretical Study of Some New Organotellurium Compounds Derived from Camphor

“…Then, (2.8 mmol, 1.25 g) of tellurium tetrabromide in 25 mL of dry dioxane was added to the mixture. The mixture was then refluxed for 14 h, the hot solution was filtered, and the filtrate was cooled to room temperature [1][2]11]. The filtrate was poured into 250 mL of cold distilled water to form reddish-brown crystals.…”

“…There are few examples of tellurated derivatives of azobenzenes in the literature, although the first example was prepared in 1979 by trans-metallation of mercurated azobenzenes with tellurium tetrachloride [4][5][6]. In the last ten years, the field of organic tellurium chemistry has witnessed a vast development, and several review articles and books on the subject have been published [3,[7][8][9][10][11]. Organotellurium compounds have long proved to be valuable intermediate products in organic synthesis, are known to be convenient models for studying fundamental problems of theoretical chemistry, and are essential substances from the practical viewpoint [12][13].…”

“…The quantum mechanical wave function contains all the information about the given system [17]. In the case of a simple 2-D square potential or even a hydrogen atom, the Schrodinger equation may be solved to get the system's wave function, following which the allowed energy states of the system can be determined [11]. The simplest definition of density functional theory (DFT) is a technique used to approximate the Schrödinger equation of many-body systems [18].…”

“…In application, it is used to investigate the structural, electronic, and physical properties of the molecules and materials, such as the binding energies of the molecules in chemistry, physics, and other areas [ [19]]. For example, DFT aims to calculate the electronic ground state energy of a system of N electrons only through its density without prior well-known system wave function [11,17,18,[20][21][22][23].…”