Study The Effect of Factors on the Rate Constant (K) for Some Substituted Benzyl-amine  Using Theoretical Calculations

Ibrahim, Ammar A.

doi:10.4108/eai.28-6-2020.2298227

Cited by 2 publications

(2 citation statements)

References 16 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Through this branch, which is known as theoretical chemistry, the information we need to complete scientific research is calculated and obtained. Calculation of the rate constant for chemical reactions [Ibrahim, 2020]. Such as atomic charges, dipole moment, total energy, Raman spectrum, IR spectrum, and some thermochemical properties, including enthalpy, gypsum free energy, entropy, and NMR [Leach, 2001], as computational chemistry is one of the basic branches used in analytical and diagnostic research [Ibrahim, 2006].…”

Section: Computational Chemistrymentioning

confidence: 99%

Calculation of the Chemical Shift of N-15 by Quantum Mechanics

Al-Hyali

Al-Jobure²

2022

IJBPCS

View full text Add to dashboard Cite

This study aims to develop a new set of added variables to calculate the chemical shift N-15 based on quantum mechanics methods for a number of periodic compounds using theoretical chemistry (Gaussian V.12, 2010). The relationship between the experimental N-15 was conducted with two mechanical variables, such as SPSS V 2019. The relationship between the theoretical chemical shift values of the N-15 atom nucleus and practical values in literature was examined. Two quantitative mechanical methods are used to extract information to calculate the N-15 chemical shift, the traditional method, the other AB Initio method, and the DFT job theory. The success of the method is determined in terms of the values of the correlation coefficient (R) and the standard error (SE), as well as the material meaning of the specified variables. A good consensus is seen between practical and theoretical values. A comparison was made between the two methods to find out the best in the chemical transformation account. The DFT method gave better results.

show abstract

Section: Computational Chemistrymentioning

confidence: 99%

Calculation of the Chemical Shift of N-15 by Quantum Mechanics

Al-Hyali

Al-Jobure²

2022

IJBPCS

View full text Add to dashboard Cite

show abstract

“…The metals were consider as dangerous for the humans when they attached with active groups in the human body containing (-N and -OH) or with (proteins) [2]. The computational chemistry were used widely for prediction of COVID-19 [3] and pKa [4], studying the substituents effect [5], lipophilicity [6,7], ionization potential [8] and rate constant [9].…”

Section: Introductionmentioning

confidence: 99%

Theoretical, Voltammetric and Thermodynamic study for Cadmium(II)-Tyrosine Complex at 293-313 K

Science¹

2021

Egypt. J. Chem.

View full text Add to dashboard Cite

The electrochemical properties of the complexation was applied to evaluate different thermodynamic parameters (G, H and S) for the cadmium (II)-tyrosine compound using voltammetric technique. The measurements have been investigated by square wave voltammetry using three electrode system consists of solid (platinum as working and auxiliary electrode) and Ag/AgCl immersed in saturated KCl as a reference electrode using to phosphate buffer solution (pH=7) at the range of temperatures (293-313K). Cadmium has a reduction peak potential at (-0.760 V) which is decrease gradually with an increasing of tyrosine concentrations added. Hartree-Fock calculations at basis set (STO-3G) were applied to evaluate the physic-chemical properties like bond length, bond angle, torsion and the thermodynamic parameters.

show abstract

Study The Effect of Factors on the Rate Constant (K) for Some Substituted Benzyl-amine Using Theoretical Calculations

Cited by 2 publications

References 16 publications

Calculation of the Chemical Shift of N-15 by Quantum Mechanics

Calculation of the Chemical Shift of N-15 by Quantum Mechanics

Theoretical, Voltammetric and Thermodynamic study for Cadmium(II)-Tyrosine Complex at 293-313 K

Contact Info

Product

Resources

About