Molecular structure and mild steel/HCl corrosion inhibition of 4,5-Dicyanoimidazole: Vibrational, electrochemical and quantum mechanical calculations

2020 ◽  
pp. 129647
Author(s):  
Ahmed M. Abuelela ◽  
Mahmoud A. Bedair ◽  
Wajdi M. Zoghaib ◽  
Lee D. Wilson ◽  
Tarek A. Mohamed
Keyword(s):  
Molecular Structure ◽  
Mild Steel ◽  
Corrosion Inhibition ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations

scholarly journals Report on the Real Structure of Benzene Molecules and the Thickness of Graphene

2021 ◽  
Author(s):  
Ning Wang ◽  
Dulun Wang
Keyword(s):  
Molecular Structure ◽  
Layer Structure ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Quantum Mechanical ◽  
Ultraviolet Spectroscopy ◽  
Quantum Mechanical Calculations ◽  
Covalent Bonds ◽  
Wide Range ◽  
Long Time

Abstract The problem of the benzene molecular structure has not been solved for a long time. This research proposes a new concept of covalent bonds based on the existing theory: each electron shared by the nucleus corresponds to a half-valent bond, and a half-valent bond can be formed between interval carbon atoms of the benzene ring. A new theory was established. Quantum mechanical calculations results can quantitatively explain experimental results, such as the hydrogenation heat and ultraviolet spectroscopy of benzene. It has solved more than one hundred years of difficult problems. The design of the new structural forms of benzene molecules shows half-valent bonds with dotted lines, which have a wide range of adaptability, and shows the structural forms and reaction formulas of more than dozens of benzene homologs and derivatives. Under the guidance of the new theory, the stacked three-dimensional structure of benzene was explored. The thickness of the three-layer benzene tube is calculated to be almost equal to the thickness of the graphene. Therefore, it is speculated that graphene may be a three layer structure.

Molecular structure of Hf(BH4)4 investigated by quantum mechanical calculations and gas-phase electron diffraction

2004 ◽  
pp. 967 ◽  
Author(s):  
Konstantin B. Borisenko ◽  
Anthony J. Downs ◽  
Heather E. Robertson ◽  
David W. H. Rankin ◽  
Christina Y. Tang
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Gas Phase Electron Diffraction

scholarly journals Are the program packages for molecular structure calculations really black boxes?

2007 ◽  
Vol 72 (12) ◽  
pp. 1329-1341
Author(s):  
Ana Mrakovic ◽  
Milica Drvendzija ◽  
Aleksandra Samolov ◽  
Milena Petkovic ◽  
Miljenko Peric
Keyword(s):  
Molecular Structure ◽  
Quantum Chemistry ◽  
Periodic Table ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Dissociation Energies ◽  
Black Boxes ◽  
Homonuclear Diatomic Molecules ◽  
Gaussian Program ◽  
Structure Calculations

In this communication it is shown that the widely held opinion that compact program packages for quantum-mechanical calculations of molecular structure can safely be used as black boxes is completely wrong. In order to illustrate this, the results of computations of equilibrium bond lengths, vibrational frequencies and dissociation energies for all homonuclear diatomic molecules involving the atoms from the first two rows of the Periodic Table, performed using the Gaussian program package are presented. It is demonstrated that the sensible use of the program requires a solid knowledge of quantum chemistry.

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