scholarly journals Study Of Energy And Structure On Intermolecular Interactions In Organic Solvents Using Computational Chemistry Method

2021 ◽  
Vol 4 (2) ◽  
pp. 79
Author(s):  
Nur Aisah Malau ◽  
Asep Wahyu Nugraha
Keyword(s):  
Organic Solvent ◽  
Computational Chemistry ◽  
Interaction Energy ◽  
Dft Method ◽  
Basis Set ◽  
Hybrid Function ◽  
Calculation Results ◽  
The Difference ◽  
Solvent Molecules ◽  
The Relationship

This study aims to determine the amount of energy, the difference in energy, the relationship between the amount of energy and the distance between compounds, and the interactions that occur in organic solvent molecules using computational chemistry methods. In determining the amount of energy and interactions that occur, computational chemistry calculations are used using NWChem software version 6.6 with the DFT method with the B3LYP hybrid function/basis set 6-31G, the calculation results are visualized using Jmol software. The results of calculations with large computations of energy for benzene are -230.62447487 KJ/mol, ethanol -154.01322923 KJ/mol, methanol -114.98816558 KJ/mol, hexane are -235.27001385 KJ/mol. Mixture of benzene and ethanol in a ratio of 1 : 1 -384.63823964 KJ/mol, 1 : 2 538.66009762 KJ/mol , and 2 : 1 - 615.26607558 KJ/mol. A mixture of benzene and methanol in a ratio of 1 : 1 -345.61255299 KJ/mol, 1 : 2 - 460.60826254 KJ/mol, and 2 : 1 -576.24044425 KJ/mol, a mixture of hexane and ethanol in a ratio of 1 : 1 - 389.28477268 KJ/mol, 1 : 2 -543.29869234 KJ/mol and 2 : 1 -624.55723290 KJ/mol. A mixture of hexane and methanol at a ratio of 1 : 1 -350.25984691 KJ/mol, 1 : 2 -465.26041654 KJ/mol and 2 : 1 -585.53373886 KJ/mole. The difference in energy is the most in a mixture of benzene and ethanol in a ratio of 1 : 2 -0.00916429 K /mol, in a mixture of benzene and methanol in a ratio of 1 : 2 - 0.00745651 KJ/mol, a mixture of hexane and ethanol in a ratio of 2 : 1 -0.00397597 KJ/mol, and a mixture of hexane and methanol in a ratio of 1 : 2 - 0.01407153 KJ/mol. and there is no relationship between the magnitude of the interaction energy of the mixture with the distance between the molecules.

Medium effect on acidity constants of some 2-styryl-4-phenylthiazole ethiodide derivatives

1981 ◽  
Vol 59 (4) ◽  
pp. 731-736 ◽  
Author(s):  
Hussein S. El-Kashef ◽  
Refat Abdel-Hamide ◽  
Mohamed R. Mahmoud ◽  
Maher M. Hamed
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bonds ◽  
Organic Solvent ◽  
Amino Derivative ◽  
Medium Effect ◽  
Dispersion Forces ◽  
Acidity Constants ◽  
Solvent Water ◽  
The Difference ◽  
Solvent Molecules

The pK values of some 2-styryl-4-phenylthiazole ethiodide derivatives in different organic solvent – water mixtures were determined. It is observed that as the amount of the organic solvent in the medium increases the pK of the dimethylamino derivative is decreased while that of the hydroxy derivatives is increased. It is concluded that the major important effects responsible for this behaviour are the difference in the stabilization of the base by dispersion forces in case of the amino derivative and by donor hydrogen bonds from solvent molecules in the case of the hydroxy derivatives. The effect of the molecular structure of the compound on pK is also discussed.

scholarly journals EXTRACTION OF STRONTIUM(II) BY CROWN ETHER: INSIGHTS FROM DENSITY FUNCTIONAL CALCULATION

2012 ◽  
Vol 12 (3) ◽  
pp. 207-216 ◽  
Author(s):  
Saprizal Hadisaputra ◽  
Harno Dwi Pranowo ◽  
Ria Armunanto
Keyword(s):  
Crown Ether ◽  
Organic Solvent ◽  
Interaction Energy ◽  
Thermodynamic Parameters ◽  
Metal Ion ◽  
Density Functional ◽  
Pure Water ◽  
Density Functional Method ◽  
Basis Set ◽  
Solvent Phase

The structures, energetic and thermodynamic parameters of crown ethers with different cavity size, electron donating/withdrawing substituent groups and donor atoms have been determined with density functional method at B3LYP level of theory in gas and solvent phase. Small core quasi-relativistic effective core potentials was used together with the accompanying SDD basis set for Sr2+ and DZP basis set was used for crown ether atoms. Natural bond orbital (NBO) analysis was evaluated to characterize the distribution of electrons on the complexes. The interaction energy is well correlated with the values of Strontium charge after complexation, the second order interaction energies (E2) and HOMO-LUMO energy gab (∆Egab). The interaction energy and thermodynamics parameters in gas phase are reduced in solvent phase as the solvent molecules weaken the metal-crown ether interaction. The thermodynamic parameters indicated that less feasibility to extract Sr2+ ion directly from pure water without presence of organic solvent. The theoretical values of extraction energy for Sr(NO3)2 salt from aqueous solution in different organic solvent is validated by the experimental trend. This study would have strong contribution in planning the experiments to the design of specific host ligand and screening of solvent for extraction of metal ion.

Interatomic Potential and Thermodynamic Property of Diatomic Uranium

2012 ◽  
Vol 550-553 ◽  
pp. 2810-2813 ◽  
Author(s):  
Xiu Lin Zeng ◽  
Xue Hai Ju ◽  
Si Yu Xu
Keyword(s):  
Density Functional ◽  
Vibrational Energy ◽  
Interatomic Potential ◽  
Zero Point ◽  
Dft Method ◽  
Basis Set ◽  
Functional Theory ◽  
Lennard Jones ◽  
Anharmonicity Constant ◽  
The Relationship

Potential energy scan for U2 was performed by density functional theory (DFT) method at the B3LYP level in combination with the (ECP80MWB_AVQZ + 2f) basis set. The dissociation energy of U2, after being corrected for the zero-point vibrational energy, is 2.482 eV, which is in good agreement with the experiment. The calculated energy was fit to the typical potential functions of Morse, Lennard-Jones (L-J) and Rydberg. Both the Morse and Rydberg functions are good representatives of the potentials, but the Lennard-Jones function is not. The anharmonicity constant is very small. The anharmonic frequency is 113.99 cm–1. Thermodynamic properties of entropy and heat capacity at 298.2 K – 1500 K were calculated by using DFT-B3LYP computational results and Morse parameters, respectively. The relationship between entropy and temperature was established.

scholarly journals APPLICATION OF PIEZOSENSORS BASED ON THE MOLECULARLY IMPRINTED POLYIMIDE FOR DETERMI-NATION OF CAFFEINE IN TEA

2021 ◽  
pp. 173-180
Author(s):  
Nhat Linh Cao ◽  
Ol'ga Vasil'yevna Duvanova ◽  
Aleksandr Nikolayevich Zyablov ◽  
Anh Tien Nguyen
Keyword(s):  
Interaction Energy ◽  
Quantum Chemical ◽  
Dft Method ◽  
Basis Set ◽  
Molar Ratio ◽  
Polyamic Acid ◽  
Basis Set Superposition Error ◽  
Molecularly Imprinted ◽  
Relative Standard ◽  
Chemical Simulation

In this article the molecularly imprinted polymers (MIPs) have been synthesized on the surface of piezosensors. The starting polymer for MIPs production was polyamic acid, which is a copolymer of 1,2,4,5-benzenetetracarboxylic acid and 4,4′-diaminodiphenyl ether. The caffeine served as the template. The quantum-chemical simulation was performed by the Gaussian 09 software using the DFT method at the B3LYP/6-31G(d,p) level with the basis set superposition error (BSSE) at the preliminary stage of the synthesis of the MIP for caffeine. The prepolymerization complexes were calculated to establish intermolecular interactions and obtain the optimum molar ratio between the template and polyamiс acid. It is shown that the constitutional repeating units of polyamic acid interact with the caffeine by forming H-bonds via carboxyl groups. The interaction energy first increases and then decreases with increasing the molar ratio of imprinting. Based on the quantum-chemical calculations, the optimal ratio of the reagents in prepolymerization mixture was set to 1 : 3 with the highest interaction energy (96.7 kJ/mol). Applying thermal imidization of solution of polyamic acid in the presence of a template, the molecularly imprinted polyimide has been synthesized by the non-covalent imprinting method. The ability of the obtained piezosensors to recognize the tempalte in model mixtures was experimentally evaluated. It was found that the range of detectable concentrations of caffeine is 3.1.10-6-10-1 mol/dm3 and the detection limit is 10-6 mol/dm3. Correctness of the caffeine determination in model solutions was verified in the spike/recovery tests. Piezosensors based on MIP were approved for the determination of the caffeine in tea varieties. It is shown that the concentration of caffeine in the aqueous solution increases with increasing brewing time. The relative standard deviation is less than 8%.

Comparison of In-the-Ear and Over-the-Ear Hearing Aid Fittings

1986 ◽  
Vol 51 (4) ◽  
pp. 362-369 ◽  
Author(s):  
Donna M. Risberg ◽  
Robyn M. Cox
Keyword(s):  
Hearing Aids ◽  
High Frequency ◽  
Comparative Evaluation ◽  
Speech Intelligibility ◽  
Hearing Aid ◽  
Hearing Aid Fitting ◽  
The Difference ◽  
Functional Gain ◽  
The Relationship

A custom in-the-ear (ITE) hearing aid fitting was compared to two over-the-ear (OTE) hearing aid fittings for each of 9 subjects with mild to moderately severe hearing losses. Speech intelligibility via the three instruments was compared using the Speech Intelligibility Rating (SIR) test. The relationship between functional gain and coupler gain was compared for the ITE and the higher rated OTE instruments. The difference in input received at the microphone locations of the two types of hearing aids was measured for 10 different subjects and compared to the functional gain data. It was concluded that (a) for persons with mild to moderately severe hearing losses, appropriately adjusted custom ITE fittings typically yield speech intelligibility that is equal to the better OTE fitting identified in a comparative evaluation; and (b) gain prescriptions for ITE hearing aids should be adjusted to account for the high-frequency emphasis associated with in-the-concha microphone placement.

Relationship between total plasma homocysteine and the risk of aneurysms – a meta-analysis

VASA ◽  
2020 ◽  
pp. 1-6
Author(s):  
Hanji Zhang ◽  
Dexin Yin ◽  
Yue Zhao ◽  
Yezhou Li ◽  
Dejiang Yao ◽  
...  
Keyword(s):  
Large Scale ◽  
Meta Analysis ◽  
Single Species ◽  
Total Plasma ◽  
Control Groups ◽  
Randomized Controlled ◽  
Randomized Controlled Studies ◽  
The Difference ◽  
The Relationship ◽  
Healthy Participants

Summary: Our meta-analysis focused on the relationship between homocysteine (Hcy) level and the incidence of aneurysms and looked at the relationship between smoking, hypertension and aneurysms. A systematic literature search of Pubmed, Web of Science, and Embase databases (up to March 31, 2020) resulted in the identification of 19 studies, including 2,629 aneurysm patients and 6,497 healthy participants. Combined analysis of the included studies showed that number of smoking, hypertension and hyperhomocysteinemia (HHcy) in aneurysm patients was higher than that in the control groups, and the total plasma Hcy level in aneurysm patients was also higher. These findings suggest that smoking, hypertension and HHcy may be risk factors for the development and progression of aneurysms. Although the heterogeneity of meta-analysis was significant, it was found that the heterogeneity might come from the difference between race and disease species through subgroup analysis. Large-scale randomized controlled studies of single species and single disease species are needed in the future to supplement the accuracy of the results.

Klein with Lacan: A Study on the Reception of Lacanian Ideas in Uruguay and Its Effects on Clinical Practices (1955–82)

2020 ◽  
Vol 22 (3) ◽  
pp. 341-361
Author(s):  
Gonzalo Grau-Pérez ◽  
J. Guillermo Milán
Keyword(s):  
Clinical Practice ◽  
Clinical Material ◽  
Clinical Practices ◽  
Before And After ◽  
The Difference ◽  
The 1960S ◽  
The Relationship ◽  
Discursive Approach ◽  
The Way ◽  
Clinical Cases

In Uruguay, Lacanian ideas arrived in the 1960s, into a context of Kleinian hegemony. Adopting a discursive approach, this study researched the initial reception of these ideas and its effects on clinical practices. We gathered a corpus of discursive data from clinical cases and theoretical-doctrinal articles (from the 1960s, 1970s and 1980s). In order to examine the effects of Lacanian ideas, we analysed the difference in the way of interpreting the clinical material before and after Lacan's reception. The results of this research illuminate some epistemological problems of psychoanalysis, especially the relationship between theory and clinical practice.

The End of the Word as We Know It

2012 ◽  
Vol 6 (1-3) ◽  
pp. 165-184
Author(s):  
Timothy Beal
Keyword(s):  
Cultural Meanings ◽  
Cultural Icon ◽  
The Bible ◽  
Material Objectivity ◽  
The Difference ◽  
The Relationship

This essay attends to a distinction that requires closer examination and theorization in our discourse on iconic books and other scriptures: the difference between iconic object and cultural icon. How do we conceive of relations between the particular, ritualized iconicities of particular scriptures in particular religious contexts and the cultural iconicities of scriptures in general, such as “the Bible” or “the Quran,” whose visual and material objectivity is highly ambiguous? How if at all are the iconic cultural meanings of the ideas of such books related to the particular iconic textual objects more or less instantiate them? These questions are explored through particular focus on the relationship between the particular iconicities of particular print Bibles, as iconic objects, and the general iconicity of the cultural icon of the Bible.

Learning Language Levels in Students Accurate with a History Academic Achievement History

2017 ◽  
Vol 1 (2) ◽  
pp. 137
Author(s):  
Noorlela Binti Noordin ◽  
Abdul Razaq Ahmad ◽  
Anuar Ahmad
Keyword(s):  
Academic Achievement ◽  
Statistical Inference ◽  
Quantitative Data ◽  
Quantitative Methods ◽  
Descriptive Statistics ◽  
Language Test ◽  
The Subject ◽  
The Difference ◽  
Learning Language ◽  
The Relationship

This study was aimed to evaluate the Malay proficiency among students in Form Two especially non-Malay students and its relationship to academic achievement History. To achieve the purpose of the study there are two objectives, the first is to look at the difference between mean of Malay Language test influences min of academic achievement of History subject among non-Malay students in Form Two and the second is the relationship between the level of Malay proficiency and their academic achievement for History. This study used quantitative methods, which involved 100 people of Form Two non-Malay students in one of the schools in Klang, Selangor. This study used quantitative data were analyzed using descriptive statistics and statistical inference with IBM SPSS Statistics v22 software. This study found that there was a relationship between the proficiency of Malay language among non-Malay students with achievements in the subject of History. The implications of this study are discussed in this article.

Investigating the Personality Variable (LOC) & Impression Management Relationship: Exploring the Role of Demographic Variables & Sectoral Difference of Managers

2016 ◽  
Vol 7 (1) ◽  
Author(s):  
Poornima Madan ◽  
Shalini Srivastava
Keyword(s):  
Locus Of Control ◽  
Impression Management ◽  
Demographic Variables ◽  
Personality Variable ◽  
Public Sector Organizations ◽  
Private And Public ◽  
The Difference ◽  
The Relationship ◽  
Test Correlation

The purpose of the study is to investigate the relationship between locus of control and impression management. The study also examines the variation in locus of control dimensions namely, internality, externality (others) and externality (chance). It further investigates the difference on perception of demographic variables (gender and marital status) and sectoral difference on impression management. The study was administered on 125 Managers who were representatives of different private and public sector organizations in Delhi/NCR. Variables in the study were assessed using validated instruments. Descriptive Statistics, t-test, Correlation and Regression were used for data analysis. Organizations will be better prepared to dig into the arena of one of the personality variable, i.e. locus of control and its relationship with impression management. The current research is imperative in providing insights into role of personality variable (locus of control) and impression management, which will be one of the pioneer researches available till date. Moreover, the research will highlight the significance of locus of control dimensions and impression management.

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