Determination of The Optical Constants of Ethene-1,1,2,2-Tetrayltetramethylene Tetrahiocyanate By Hartree-Fock And Density Functional Method (B3LYP)

2007 ◽  
Author(s):  
Adil Başoǧlu ◽  
Davut Avci ◽  
Yusuf Atalay
Keyword(s):  
Density Functional ◽  
Optical Constants ◽  
Density Functional Method ◽  
Functional Method ◽  
Hartree Fock ◽  
Density Functional Method B3lyp

scholarly journals Density functional theory calculation of lipophilicity for organophosphate type pesticides

2017 ◽  
Vol 82 (12) ◽  
pp. 1369-1378 ◽  
Author(s):  
Filip Vlahovic ◽  
Sasa Ivanovic ◽  
Matija Zlatar ◽  
Maja Gruden
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Density Functional Method ◽  
Functional Method ◽  
The Body ◽  
Solvation Model ◽  
Functional Theory ◽  
The Many ◽  
Theory Calculation

Density functional method with continuum solvation model is used for calculation of partition coefficient logKOW and determination of lipophilicity of 22 most frequently used organophosphate type pesticides. Excellent agreement with experimental data is obtained using three different density functional approximations (one local, one general gradient and one hybrid), and our result highlights DFT as a reliable and trustworthy method for calculation and of lipophilicity for this important class of molecules. Furthermore, calculated lipophilicity results are associated with experimentally determined LD50 and LC50 values, showing that the most toxic pesticides are these with transient characteristics (medium lipophilicity), although this concussion must be taken with a caution due to the many factors influencing the ingestion and action of a certain substance in the body beside lipophilicity.

scholarly journals Неэмпирические расчеты структуры и устойчивости нанотрубок на основе монохалькогенидов галлия

2020 ◽  
Vol 62 (6) ◽  
pp. 908
Author(s):  
В.В. Карпов ◽  
А.В. Бандура ◽  
Р.А. Эварестов
Keyword(s):  
Strain Energy ◽  
Density Functional ◽  
Density Functional Method ◽  
Computer Code ◽  
Functional Method ◽  
Dispersion Interactions ◽  
Hartree Fock ◽  
Armchair Nanotubes ◽  
Different Diameters ◽  
First Time

For the first time first-principles calculations were performed to get the dependences of strain energy and band gap of achiral nanotubes obtained by rolling up monolayers of gallium (II) sulfide and selenide. The hybrid density functional method (with 13% of the Hartree-Fock exchange) within the CRYSTAL17 computer code was used. The empirical Grimme correction was applied to describe the dispersion interactions between layers accurately. As a result of simulations of nanotubes with different chirality and different diameters, the minimum diameters of the stable single-walled nanotubes were determined, which retain the continuity of the chemical bonds on the outer nanotube surface. It was shown that the strain energy dependence on a diameter obeys a classical law of inverse squares and is the same for «zigzag» and «armchair» nanotubes.

scholarly journals Xrd, Quantum Chemical, Vibrational, Thermal and Antifungal Activity Analysis on 3-Nitroanilinium Hydrogen Oxalate

2019 ◽  
Vol 9 (1S3) ◽  
pp. 319-323
Keyword(s):  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Basis Set ◽  
Frontier Molecular Orbital ◽  
Geometrical Parameters ◽  
Vibrational Assignments ◽  
Hartree Fock ◽  
Homo Lumo ◽  
Good Agreement

3-nitroanilinium hydrogen oxalate has been crystallized successfully by solvent evaporation method. Optimized molecular geometrical parameters and the vibrational assignments of 3NAOX has been calculated by using Hartree-Fock (HF) and density functional method (B3LYP) with 6-311++G (d, p) basis set. The computational analysis showed good agreement with the experimental data. The energy and various parameters were obtained by HOMO–LUMO plot. The apparent pharmaceutical/biological activity of the salt confirmed by lower band gap value obtain from the Frontier Molecular Orbital (FMO) analysis. Thermal properties of 3NAOX were analyzed by TGA/DTA. The grown crystals were involved in an antimicrobial activity against certain potentially threatening microbes which shows that grown crystal screened the bacteria.

Vibrational Analysis of Trimethylphenyl Ammonium Chloride

2009 ◽  
Vol 64 (1-2) ◽  
pp. 127-131
Author(s):  
Halil Gökce ◽  
Semiha Bahçeli
Keyword(s):  
Ammonium Chloride ◽  
Density Functional ◽  
Density Functional Method ◽  
Vibrational Analysis ◽  
Functional Method ◽  
Vibrational Frequencies ◽  
Basis Set ◽  
Hartree Fock ◽  
B3lyp Method ◽  
Ft Ir

An FT-IR spectrum of trimethylphenyl ammonium chloride (TMPAC) has been recorded in the region 4000 - 400 cm−1. The optimized geometry and vibrational spectrum TMPAC in the ground state have been calculated by using ab initio Hartree-Fock (HF) calculations and the density functional method B3LYP with the 6-31G (d) basis set. The obtained vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) were in very good agreement with the experimental data. The comparison of the observed and calculated results for the vibrational frequencies of TMPAC exhibited that the scaled B3LYP method is superior compared to the scaled HF method. Furthermore the calculated infrared and Raman intensities are also reported.

Generation of [1,2-(CH2)2C5Me3MC5Me4CH2-1′]3+ (M=Ru, Os) trications and determination of their structures by comparing NMR-spectra with density-functional method calculations

2002 ◽  
Vol 645 (1-2) ◽  
pp. 87-93 ◽  
Author(s):  
Yurii A Borisov ◽  
Margarita I Rybinskaya ◽  
Yurii S Nekrasov ◽  
Arkadii Z Kreindlin ◽  
Alla A Kamyshova ◽  
...  
Keyword(s):  
Density Functional ◽  
Nmr Spectra ◽  
Density Functional Method ◽  
Functional Method
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