zahra javanshir Articles List

List of Articles zahra javanshir

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1 - Study of electrochemical and anti-oxidant Behavior of Thymol by computational methods
Zahra Javanshir Leili Rahimi

Thyme garden with the scientific name of thymus vulgaris from Lamiaceae genus has many medicinal values. Thymol is an active ingredient in the essential oil of this plant. Thymol is an important compound with many medicinal properties, one of the important properties of More

Thyme garden with the scientific name of thymus vulgaris from Lamiaceae genus has many medicinal values. Thymol is an active ingredient in the essential oil of this plant. Thymol is an important compound with many medicinal properties, one of the important properties of which is its antioxidant properties, which has led to the widespread use of this compound. In this work, using computational chemistry, which generally solves chemistry problems using mathematical and theoretical principles, the structure of thymol compound was optimized using Gaussian 09 software and using DFT functional including B3LYP with 6-31G* basis set and PCM and IEFPCM models for calculation of solvent energy. Then the half-wave potential was obtained using physical chemistry relationships, it converts to a half-wave potential. and the antioxidant properties of thymol in solvents(Ethanol, DMSO, Heptan) was investigated. The half-wave potential of thymol with PCM and IEFPCM methods, for ethanol solvent, the highest value was obtained. The more negative the half-wave potential, the more anti-oxidant property. The half-wave potential of thymol with PCM and IEFPCM methods, for ethanol solvent, the highest value was obtained. The more negative the half-wave potential, the more anti-oxidant property. Manuscript profile
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2 - Density Functional Theory studies of purine bases adenine and guanine
Leile Rahimi Ahar Zahra Javanshir

In the present investigation, HOMO-LUMO energy gap, polarizability, structural parameters, molecular mass, hardness, softness, chemical potential of the purine bases adenine and guanine in the gas phase were calculated. Density Functional Theory calculations were perfor More

In the present investigation, HOMO-LUMO energy gap, polarizability, structural parameters, molecular mass, hardness, softness, chemical potential of the purine bases adenine and guanine in the gas phase were calculated. Density Functional Theory calculations were performed by the B3LYP method with 6-311G basis set on the compounds. Adenine and guanine present polarizability of 80.49572 and 86.061264 a.u. at the B3LYP method, respectively. The HOMO–LUMO energy gap of 5.356154 and 5.44758 ev were obtained for the adenine and guanine using B3LYP method, respectively. According to the calculations, HOMO–LUMO energy gap, hardness, dipole moment and polarizability of guanine, and softness of adenine in the gas phase have the largest values. According to the HOMO values, guanine is more reactive in the reactions with electrophiles and according to the values of LUMO, adenine is more reactive against reactions with nucleophiles. The adenine and the guanine have the most negative charge on N5 and N1 atoms and N4 and O10 atoms have the most negative electrical potential, respectively. Manuscript profile
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3 - A review of the antimicrobial and antibacterial effects of silver nanoparticles and silver composites
Zahra Javanshir Maryam Mohammadpoor

Today, nanoparticles include a wide range of particles with unique properties. Due to their small size and unique properties, these particles can be used in various sciences. Nanoscale biological compounds have unique physical-chemical properties that are In recent year More

Today, nanoparticles include a wide range of particles with unique properties. Due to their small size and unique properties, these particles can be used in various sciences. Nanoscale biological compounds have unique physical-chemical properties that are In recent years, recently, the efficacy of antimicrobial nanoparticles, especially silver nanoparticles and their antimicrobial activity, has been the focus of researchers and researches have been conducted. In this study, recent advances and research results of researchers in the use of antibacterial and antiseptic properties of silver nanoparticles, silver and silver composites have been reviewed.The search was done on SID and Google Scholar sites. We did not have a time limit for the search, and all the articles that met the entry criteria were included in the study until March 2018. Among the articles found, some of the articles with the conditions including the complete article have antibacterial and anti-infective properties. 10 articles were evaluated. All the articles have anti-bacterial and anti-infective properties of Silver nanoparticles, silver and silver composites have been in different levels. Manuscript profile
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4 - Density Functional Theory studies of heterocyclic compounds furan and pyrrole
Leili Rahimi Zahra Javanshir

In the present investigation, HOMO-LUMO energy gap, polarizability, structural parameters, molecular mass, hardness, softness, chemical potential of the heterocyclic compounds furan and pyrrole in the gas phase were calculated. Density Functional Theory calculations wer More

In the present investigation, HOMO-LUMO energy gap, polarizability, structural parameters, molecular mass, hardness, softness, chemical potential of the heterocyclic compounds furan and pyrrole in the gas phase were calculated. Density Functional Theory calculations were performed by the B3LYP method with 6-311++G(3df,3pd) basis set on the compounds. The bond length of R(1,2) of pyrrole larger value of furan and the bond length of the R(2,3) of furan have the larger value of pyrrole. Furan and pyrrole present polarizability of 48.45834 and 54.29600 a.u. at the B3LYP method, respectively. The HOMO–LUMO energy gap of 6.36730 and 5.63534 ev were obtained for the furan and pyrrole using B3LYP method, respectively. According to the calculations, HOMO–LUMO energy gap, hardness of furan, and dipole moment, polarizability and softness of pyrrole in the gas phase have the largest values. The furan and the pyrrole have the most negative charge and negative electrical potential on O5 and N5 atoms respectively. Manuscript profile

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List of Articles zahra javanshir