Spectroscopy and Dipole Moment of the Molecule C13H20BeLi2SeSi Via Quantum Chemistry using Ab Initio, Hartree-Fock Method in the Base Set CC-Pvtz and 6-311G**(3df, 3pd)

Abstract

The work characterizes the electric dipole moment and the infrared spectrum of the molecule C 13 H 20 BeLi 2 SeSi [1]. Using a computational simulation using ab initio methods, RHF (Restrict Hartree-Fock), [2-9] set of basis CC-pVTZ [10-14] and 6-311G (3df, 3pd) [7,[5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21]. Preliminary bibliographic studies did not reveal any works with characteristics studied here. There is an absence of a referential of the theme, finding only one work in [1]. To construct such a molecule, which was called a seed molecule, quantum chemistry was used by ab initio methods [2,3,15]. The equipment used was of the Biophysics laboratory built specifically for this task. The results were satisfactory. The ab initio calculations, by RHF [2][3][4][5][6][7][8][9] in the CC-pVTZ [10-14] and 6-311G (3df, 3pd) [7,[15][16][17][18][19][20][21], sets basis was shown to be stable by changing its covalent cyclic chain linkages, which was expected. The set of basis used was that of Ahlrichs and coworkers the TZVP keywords refer to the initial formations of the split valence and triple zeta basis sets from this group [22,23]. The structure of the C 13 H 20 BeLi 2 SeSi is a Bio-inorganic seed molecule for a biomembrane genesis that defies the current concepts of a protective mantle structure of a cell such as biomenbrane to date is promising, challenging. Leaving to the Biochemists their experimental synthesis. The quantum calculations must continue to obtain the structure of the bioinorganic biomenbrane. The following calculations, which are the computational simulation via Mm+, QM/MM, should indicate what type of structure should form. Structures of a liquid crystal such as a new membrane may occur, micelles [1,.

Tetrodotoxin (TTX) Time–Resolved Absorption and Resonance FT–IR and Raman Biospectroscopy and Density Functional Theory (DFT) Investigation of Vibronic–Mode Coupling Structure in Vibrational Spectra Analysis

“…receptor . Histamine affects the immune response and related functions in human through H1, H2, H3 and H4 receptors activation with their intracellular signals [237][238][239][240]. The present research work demonstrates the chemotaxonomy of such valuable plant, from the genus of Tetrodotoxin (TTX).…”

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“…The kurumi seed molecule has been well characterized, [1][2][3][4][5][6][7][8][9] and is in accordance with the ab initio computational methods [10][11][12][13][14]. Now the challenge is to build the basic structure of the bioinorganic membrane.…”

“…Now the challenge is to build the basic structure of the bioinorganic membrane. The study evolved to construct a biomembrane from the seed molecule (kurumi) [1][2][3][4][5][6][7][8]. The calculations default already performed admit a hydrophobic and hydrophilic molecule, the basis of the formation of a micelle and or biomembrane, as the default template [9].…”

Effects of Gongronema latifolium Leaf Extract on Malondialdehyde Concentration of Wistar Rats Administered With a Toxic Dose of Ibuprofen

“…The work characterizes develop a single layer bioinorganic membrane using nano-molecule Kurumi C 13 H 20 BeLi 2 SeSi / C 13 H 19 BeLi2SeSi, is well characterize computationally. As its scientific name 3-lithio-3-(6-{3selena-8-beryllatricyclo[3.2.1.0²,⁴]oct-6-en-2-yl}hexyl)-1-sila-2-lithacyclopropane [1][2][3][4][5][6][7][8].…”

“…But kurumi molecule is polar-apolar-polar characteristic is predominant, ie. a hydrophilic-hydrophobichydrophilic molecule, thus presenting another standard for the construction of a biomembrane, which is even more innovative because a bioinorganic molecule [1][2][3][4][5][6][7][8].…”