The Creation of C13H20Beli2SeSi. The Proposal of a Bio-Inorganic Molecule, Using Ab Initio Methods for The Genesis of a Nano Membrane

Ricardo Gobato1*, Alireza Heidari2 and Abhijit Mitra3 1Laboratory of Biophysics and Molecular Modeling Genesis, State Secretariat for Education of Paraná, Brazil 2Faculty of Chemistry, California South University, USA 3Department of Marine Science, University of Calcutta, India Received: July 23, 2018; Published: August 07, 2018 *Corresponding author: Ricardo Gobato, Laboratory of Biophysics and Molecular Modeling Genesis, State Secretariat for Education of Paraná, Bela Vista do Paraíso, Paraná, Brazil         UPINE PUBLISHERS Open Access L Archives of Organic and Inorganic Chemical Sciences

The results were satisfactory. We found a probable seed molecule of the BeLi 2 SeSi structure predicted by quantum chemistry [23]. Due to its geometry, it presents a probable formation of a crystal with the tetrahedral and hexahedral crystal structure [23].
The idea of a new molecule for a crystal has been upgraded.
Why not build a molecule, in the form of a lyotropic liquid crystal [25] that could be the basis of a new bio-membrane? For this, the molecule should be amphiphilic, with polar head and apolar tail.
Are basic requirement of the construction of a bio-membrane [25]. Then it is necessary to add a hydrophobic tail, with atoms of carbon and hydrogen. Therefore, the molecule seed with a polar hydrophilic "head". So, would a new amphiphilic molecule.
Several simulations were performed, always having as initial dynamics the use of Molecular Mechanics [8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24] for the initial molecular structure, moving to ab initio calculations of quantum chemistry. All attempts were thwarted. Quantum calculations of quantum chemistry did not accept the seed molecule as the polar head, even changing its binding structure. The silicon atom binds in double bond with the carbon chain and Selenium. It binds in double with beryllium and is simple with the two lithium atoms, thus making a stable molecular structure for Molecular Mechanics [8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24], Mm+ and Bio+ Charmm [26]. But in quantum calculations the seed molecule changed all its fundamental structure [1]. The linear structure of the tail with the polar head, in the form of a rope climbing hook, collapsed, bending toward a polar tail. In another simulation carried out the Selenium was connected in double bond to two atoms of Carbon added in double bond. As the +6 polarities of the selenium neutralized with the atoms two atoms of lithium, forming a wing. In the double bonded sequence is the Carbon with the Silicon, and this in double bond with the Beryllium. A new structure for a probable lyotropic liquid crystal has now been formed. A polar tail with the seed molecule undone but retaining the five base atoms of its fundamental structure [25]. The structure after Molecular Mechanics, Mm+ and Bio+ Charmm [26], the shape of the molecule obtained had a structure like a boomerang. After calculations ab initio, the polar tail was undone. The Beryllium atom did not remain in the structure of the molecule, releasing itself from it. There is then a new idea. Why not separate the electropositive and electronegative elements in two polar heads?
This would completely change the concepts known so far of a biomembrane with a lipid bilayer. The next challenging step of building a bio-membrane that runs away from known concepts, with a single layer, with two polar heads and its non-polar backbone. Would it be a new way to have a bio-membrane? A challenge for quantum chemistry.
Then he concentrated the calculations on the probable structure of the molecule with polar ends. Separately then in pairs the atoms of Selenium with Beryllium and Silicon with the two bonds.
Again, the attempt failed, in quantum calculations. Beryllium was disconnected from the basic structure of the new molecule, polar-polar-polar polar structure. They have decided to further innovate the theory and "challenge" quantum chemistry. Add an aromatic ring to the polar head. The polar-polar-polar linear structure was now maintained, with a six-carbon cyclic chain. At a polar end, the Silicon is bonded to three atoms of the Hydrogen and is connected to a Carbon from the central chain. This one connected to the two atoms of the Lithium and a polar central carbon chain. At the other polar end, the six-carbon cyclic chain attached in single bond to the carbonic chain. The cyclic chain with simple bonds, having at its center the Selenium with six bonds to the cyclic chain and a double with the Beryllium, thus forcing two more covalent bonds. Now with a +2 cationic head, the dynamics of the minimization energy with Mm+ and Bio+ Charmm [26] calculations have maintained a stable structure of the molecule. A polar head like a "parabolic antenna", with folded edges outward with the Hydrogen atoms. The expected, the obvious, Beryllium playing the role of the "LNB (Low Noise Block) receiver". We then proceeded to the ab initio calculations in several methods and basis, testing various possibilities with ab initio methods. The polar-apolar-polar (parabolic) molecule in ab initio calculation, by RHF [5][6][27][28][29][30][31][32] in the TZV [33,34] sets basis was shown to be stable by changing its covalent cyclic chain linkages, which was expected, (Figure 2). The set of bases used was that of Ahlrichs and coworker's main utility are: the SV, SVP, TZV, TZVP keywords refer to the initial formations of the split valence and triple zeta basis sets from this group [33,34]. Calculations continue to challenge concepts, experimenting. Going where imagination can lead us, getting results that challenge concepts.

Chemical Properties of the Compounds of Beryllium, Lithium, Selenium and Silicon
The Beryllium, Lithium, Selenium and Silicon elements were chosen due to their peculiar physicochemical properties and their wide use in industry, technology, life, health.

Beryllium
Beryllium is created through stellar nucleosynthesis and is a relatively rare element in the universe. It is a divalent element which occurs naturally only in combination with other elements in minerals. Notable gemstones which contain beryllium include beryl (aquamarine, emerald) and chrysoberyl. As a free element it is a steel-gray, strong, lightweight and brittle alkaline earth metal [2].
Beryllium improves many physical properties when added as an alloying element to aluminium, copper (notably the alloy beryllium copper), iron and nickel. Tools made of beryllium copper alloys are strong and hard and do not create sparks when they strike a steel surface. In structural applications, the combination of high flexural rigidity, thermal stability, thermal conductivity and low density (1.85 times that of water) make beryllium metal a desirable aerospace material for aircraft components, missiles, spacecraft, and satellites. Because of its low density and atomic mass, beryllium is relatively transparent to X-rays and other forms of ionizing radiation; therefore, it is the most common window material for Arc Org Inorg Chem Sci X-ray equipment and components of particle physics experiments [2,35]. Beryllium is a health and safety issue for workers.
Exposure to beryllium in the workplace can lead to a sensitization immune response and can over time develop chronic beryllium disease (CBD) [37]. Approximately 35 micrograms of beryllium are found in the average human body, an amount not considered harmful [38]. Beryllium is chemically like magnesium and therefore can displace it from enzymes, which causes them to malfunction [38]. Because Be 2+ is a highly charged and small ion, it can easily get into many tissues and cells, where it specifically targets cell nuclei, inhibiting many enzymes, including those used for synthesizing DNA. Its toxicity is exacerbated by the fact that the body has no means to control beryllium levels, and once inside the body the beryllium cannot be removed [39]. Chronic berylliosis is

Lithium
Lithium like all alkali metals, lithium is highly reactive and flammable. Because of its high reactivity, lithium never occurs freely in nature, and instead, only appears in compounds, which are usually ionic. Lithium occurs in a number of pegmatitic minerals, but due to its solubility as an ion, is present in ocean water and is commonly obtained from brines and clays [2]. Lithium and its compounds have several industrial applications, including heat-resistant glass and ceramics, lithium grease lubricants, flux additives for iron, steel and aluminum production, lithium batteries and lithium-ion batteries [2]. As lithium salts, are primarily used as a psychiatric medication.
This includes the treatment of major depressive disorder that does not improve following the use of other antidepressants, and bipolar disorder [41]. In these disorders, it reduces the risk of suicide [42]. Common side effects include increased urination, shakiness of the hands, and increased thirst. Serious side effects include hypothyroidism, diabetes insipidus, and lithium toxicity.
Blood level monitoring is recommended to decrease the risk of potential toxicity. If levels become too high, diarrhea, vomiting, poor coordination, sleepiness, and ringing in the ears may occur. If used during pregnancy, lithium can cause problems in the baby [42]. In the nineteenth century, lithium was used in people who had gout, epilepsy, and cancer. Its use in the treatment of mental disorder began in 1948 by John Cade in Australia [43]. It is on the World Health Organization's List of Essential Medicines, the most effective and safe medicines needed in a health system [44].

Selenium
Selenium is found impurely in metal sulfide ores, copper ). Selenium is an essential micronutrient in mammals but is also recognized as toxic in excess. Selenium exerts its biological functions through selenoproteins, which contain the amino acid selenocysteine. Twenty-five selenoproteins are encoded in the human genome [46]. Selenium also plays a role in the functioning of the thyroid gland. It participates as a cofactor for the three thyroid hormonedeiodinases. These enzymes activate and then deactivate various thyroid hormones and their metabolites [47]. It may inhibit Hashimotos's disease, an auto-immune disease in which the body's own thyroid cells are attacked by the immune system. A reduction of 21% on TPO antibodies was reported with the dietary intake of 0.2 mg of selenium [48]. Selenium deficiency can occur in patients with severely compromised intestinal function, those undergoing total parenteral nutrition, and [49] in those of advanced age (over 90).

Silicon
Silicon is the eighth most common element in the universe by mass, but very rarely occurs as the pure free element in nature. It is most widely distributed in dusts, sands, planetoids, and planets as various forms of silicon dioxide (silica) or silicates. Over 90% of the Earth's crust is composed of silicate minerals, making silicon the second most abundant element in the Earth's crust (about 28% by mass) after oxygen [11]. Elemental silicon also has a large impact on the modern world economy. Although most free silicon is used in the steel refining, aluminium-casting, and fine chemical industries (often to make fumed silica), the relatively small portion of very highly purified silicon that is used in semiconductor electronics Arc Org Inorg Chem Sci (<10%) is perhaps even more critical. Because of wide use of silicon in integrated circuits, the basis of most computers, a great deal of modern technology depends on it [2]. Although silicon is readily available in the form of silicates, very few organisms use it directly. Diatoms, radiolaria and siliceous sponges use biogenic silica as a structural material for skeletons. In more advanced plants, the silica phytoliths (opal phytoliths) are rigid microscopic bodies occurring in the cell; some plants, for example rice, need silicon for their growth [50,51,52]. There is some evidence that silicon is important to nail, hair, bone and skin health in humans, [53] for example in studies that show that premenopausal women with higher dietary silicon intake have higher bone density, and that silicon supplementation can increase bone volume and density in patients with osteoporosis [54]. Silicon is needed for synthesis of elastin and collagen, of which the aorta contains the greatest quantity in the human body [55] and has been considered an essential element [56].

Molecular dynamics
In short, the goal of molecular mechanics is to predict the detailed structure and physical properties of molecules. Examples of physical properties that can be calculated include enthalpies of formation, entropies, dipole moments, and strain energies.

Hartree-Fock
The Hartree-Fock self-consistent method [5][6][27][28][29][30][31][32] is The methods beyond self-consistent field methods, which treat the phenomenon associated with the many-electron system properly, are known as the electron correlation methods. One of the approaches to electron correlation is the Møller-Plesset (MP) [5,6,57,58] perturbation theory in which the Hartree-Fock energy is improved by obtaining a perturbation expansion for the correlation energy [5]. However, MP calculations are not variational and can produce an energy value below the true energy [6]. The exchange-correlation energy is expressed, at least formally, as a functional of the resulting electron density distribution, and the electronic states are solved for self-consistently as in the Hartree-Fock approximation [27][28][29][30]. A hybrid exchange-correlation functional is usually constructed as a linear combination of the Hartree-Fock exact exchange functional, E X HF = -1/2 ∑ (i,j) ∬Ψ i * (r 1 ) Ψ j * (r 1 ) 1/r 12 ψ i (r 2 ) ψ j (r 2 )dr 1 dr (2) (2) and any number of exchange and correlation explicit density functional. The parameters determining the weight of each individual functional are typically specified by fitting the functional predictions to experimental or accurately calculated thermochemical data, although in the case of the "adiabatic connection functional" the weights can be set a priori [32]. Terms like "Hartree-Fock", or "correlation energy" have specific meanings and are pervasive in the literature [59]. The vast literature associated with these methods suggests that the following is a plausible hierarchy: The extremes of 'best', FCI, and 'worst', HF, are irrefutable, but the intermediate methods are less clear and depend on the type of chemical problem being addressed [4]. The use of HF in the case of FCI was due to the computational cost.
For calculations a cluster of six computer models was used:

Conclusion
Calculations obtained in the ab initio RHF method, on the set of bases used, indicate that the simulated molecule, C 13 H 20 BeLi 2 SeSi, is acceptable by quantum chemistry. Its structure has polarity at its ends, having the characteristic polar-apolar-polar. Even using a simple base set the polar-apolar-polar characteristic is predominant.
From the set of bases used in the RHF, based on 6-311G (3df, 3pd), the Silicon atoms, the two Lithium, have a strong density of positive charge, cationic, from the displacement of charges of these atoms towards the atom which Carbon are connected, which consequently exhibits strong negative charge density, anionic. It is observed a cyclic displacement and constant electric charges originating from the sp orbitals of the Carbon atom, (Figure 2). At the other end of the molecule, a similar situation occurs. The Beryllium atom presents a high density of positive charge, cationic character, due Figure 2: Molecule seed Bio-inorganic after dynamics obtained through computer via ab initio calculation method RHF [5-6, 27, 28, 29, 30, 31, 32] in several sets of basis obtained using computer software GAMESS [7]. The length of the molecule C 13 H 20 BeLi 2 SeSi obtained in the base TZV [33,34] is of 15.799Å. Represented in green color the positive charge, passing through the absence of color -black -zero charge, for the positive charge red color. A Δδ = 4.686 a.u. of TZV [33,34], were the elemental charge e (e = ±1,607 x 10 -19 C). Images obtained in the software Gaussview, Version 5, 2009 [64].
In the CC-pVTZ base set, the charge density in relation to 6-311G (3df, 3pd) is 50% lower, with characteristics like those shown in the Silicon and the two Lithium atoms. However, the central chain presents an anionic feature, for all its extension, originating from the displacement of charges of the Hydrogen atoms connected to them.
At the other end of the cyclic chain, the Selenium atom presents high density of negative charges, anionic, as well as in the cyclic chain the Carbon atoms present anionic characteristics, with little intensity, distributed proportionally by these atoms, originating from the displacement of charges of the Hydrogens linked to these.