در هنگام جستجو کلمه در قسمت عنوان میتوانید کلمات مورد جستجو را با کاراکتر (-) جدا کنید.
کاربرد نوع شرط:
- جایگاه : پژوهشی
- مجله: Quarterly Journal of Applied Chemical Research
- نوع مقاله: Journal Article
- کلمات کلیدی: thermodynamic parameters,Frontier orbitals,Carbyne complex,Solvent influence
- چکیده:
- چکیده انگلیسی: In this study, the carbyne complex, OsCl3(=CCH2CMe3)(PH3)2, structural, themochemical and
electronic properties were studied in solution and gas phases. For this investigation, the chosen
solvents were five solvents (methanol, acetone, ethanol, DMSO, nitromethane) with various
polarities. The influence of solvent polarity on the thermodynamic, structural, solvation energy
parameters and frontier orbital energies of the complex were carried out. This study is helpful
opportunity for more understanding the osmium carbyne complexes chemistry, particularly in the
area of catalytic and reactivity properties of osmium carbyne complexes.
- انتشار مقاله: 03-10-1396
- نویسندگان: Mostafa Khademi Shamami,Maryam Daghighi Asli,Reza Ghiasi
- مشاهده
- جایگاه : پژوهشی
- مجله: Quarterly Journal of Applied Chemical Research
- نوع مقاله: Journal Article
- کلمات کلیدی: Z-ligustilide,NBO analysis,Frontier orbital analysis,1H and 13C NMR calculations
- چکیده:
- چکیده انگلیسی: In this investigation, the structural, electronic properties, 13C and 1H NMR parameters and first
hyperpolarizability of Z-Ligustilide were explored. As well, the solvent effect on structural parameters, frontier orbital energies, electronic transitions, and 13C and 1H NMR parameters was illustrated based on Polarizable Continuum Model (PCM).These consequences specify that the polarity of solvents participates on the structures and spectroscopic properties of Z-Ligustilide.NBO analysis was used to examining of the hybridation of atoms, atomic charges and their second order stabilization energy within the molecule.- انتشار مقاله: 05-05-1396
- نویسندگان: Mahmoud Osanloo,Reza Ghiasi
- مشاهده
- جایگاه : پژوهشی
- مجله: Quarterly Journal of Applied Chemical Research
- نوع مقاله: Journal Article
- کلمات کلیدی: dipole moments,hyperpolarizability,Molecular orbital analysis,Pomalidomide,Natural bond analysis (NBO)
- چکیده:
- چکیده انگلیسی: In this article, the optimized geometry, IR and UV spectra, frontier orbital analysis, natural bond
orbital (NBO) analyses, and thermodynamic parameters of pomalidomide were investigated. The
calculated structural parameters and stretching frequencies values are compared with experimental
values of the investigated compound. Also, the relations of the thermodynamic functions vs.
temperatures were fitted by quadratic formulas.
- انتشار مقاله: 04-05-1396
- نویسندگان: Reza Ghiasi,Rahimeh Rasouli,Fatemeh Ebrahimi Shaghaghi,Farzaaneh Zaarei
- مشاهده
- جایگاه : پژوهشی
- مجله: Quarterly Journal of Applied Chemical Research
- نوع مقاله: Journal Article
- کلمات کلیدی: NBO analysis,Thermodynamic,Molecular orbital analysis,Iridatropylium cation,parameters,QTIAM analysis
- چکیده:
- چکیده انگلیسی: A study of the [C6 H6 Ir(PH3 )3 ]+ iridatropylium cation structure based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental results in iridabenzene.The thermodynamic properties at different temperatures were calculated, revealing the correlations between standard heat capacity, standard entropy, standard enthalpy changes and temperature. Quantum theory of atoms in molecule analysis (QTAIM) was used for characterizing of Ir-P and Ir-c bonds.
- انتشار مقاله: 11-10-1395
- نویسندگان: Ali Peikari,Reza Ghiasi
- مشاهده
- جایگاه : پژوهشی
- مجله: Quarterly Journal of Applied Chemical Research
- نوع مقاله: Journal Article
- کلمات کلیدی: Density functional theory,Nonlinear Optics,Benzyne-Based Chromophores
- چکیده:
- چکیده انگلیسی: Density Functional Theory (DFT) calculations were employed to investigate the structural characteristics, electronic properties, and nonlinear optical properties of Benzyne-Based Chromophores at B3LYP/6-31G(d,p) level. The effects on the hyperpolarizabilities of various donor and acceptor substituent (H, F, Cl, Br, Me, NH2, OH, NH3+, COOH, CHO, CN, NO,NO2 ) were studied. The results revealed a significant influence of the substituent on the first hyperpolarizability of this compound.
- انتشار مقاله: 07-10-1394
- نویسندگان: Reza Ghiasi,Azadeh Heidarbeigi
- مشاهده
- جایگاه : پژوهشی
- مجله: Quarterly Journal of Applied Chemical Research
- نوع مقاله: Journal Article
- کلمات کلیدی: NBO analysis,DFT calculation,thermodynamic parameters,Density of state,Molecular orbital analysis,Ansa-titanocene dichloride
- چکیده:
- چکیده انگلیسی: A DFT study of the electronic properties of ansa-titanocene dichloride is reported. Molecular
orbital analysis, polarizability, hyperpolarizability, thermodynamic analysis and natural bond
orbital (NBO) theory are the main aim of the present research. The computed structural
parameters show a good agreement with the similar experimental results. The calculated
HOMO and LUMO energies show that charge transfer occurs within molecule. The NBO
charges, the values of electric dipole moment (μ) of the molecule are computed using DFT
calculations.- انتشار مقاله: 20-08-1394
- نویسندگان: Reza Ghiasi,Mozhdeh Shabani
- مشاهده
- جایگاه : پژوهشی
- مجله: Quarterly Journal of Applied Chemical Research
- نوع مقاله: Journal Article
- کلمات کلیدی: Density functional theory (DFT),C26 molecule,C20B3N3 molecules,interaction energies
- چکیده:
- چکیده انگلیسی: The structural and electronic properties of C24-2nBn Nn and M@ C24-2nBn Nn (M= alkaline and earth alkaline metals; n=3 and 6) molecules are studied using the Density Functional Theory (DFT). It was found that the most interaction is in M@ C24-2nBn Nn complexes (M=Be, Mg; n=3 and 6). The negative nucleus-independent chemical shifts confirm that C24-2nBn Nn (n=3 and 6) cages exhibit aromatic characteristics. The molecular analysis reveals a linear correlation between isotropic polarizability values and HOMO-LUMO gaps energies in stable complexes.
- انتشار مقاله: 23-08-1394
- نویسندگان: Reza Ghiasi,Hadi Bharifar,Simzar Hosseinzade,Mohammad Ail Zarinfard,Amir Hossein Hakimyoun
- مشاهده
- جایگاه : پژوهشی
- مجله: Quarterly Journal of Applied Chemical Research
- نوع مقاله: Journal Article
- کلمات کلیدی: NBO analysis,DFT calculation,thermodynamic parameters,Oxaliplatin,Molecular orbital analysis
- چکیده:
- چکیده انگلیسی: Oxaliplatinium is an anticancer drug, used in chemotherapy. To investigate the oxaliplatinium structure based on frontier orbital analysis, thermodynamic analysis and natural bond orbital (NBO) theory is the main objective of the present research. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The NBO charges, the values of electric dipole moment (µ) of the molecule were computed using DFT calculations. As a result, the optimized geometry shows a good agreement with the similar experimental results.
- انتشار مقاله: 20-08-1394
- نویسندگان: Reza Ghiasi,Nooshin Parseh
- مشاهده
- جایگاه : پژوهشی
- مجله: Quarterly Journal of Applied Chemical Research
- نوع مقاله: Journal Article
- کلمات کلیدی: Alkenes,interaction energy,C20 cages complexes,Alkynes
- چکیده:
- چکیده انگلیسی: The complexes between C20 and C2 X4 , C2 X2 (X = H, F, Cl, Br) have been studied theoretically at the B3LYP/6-311G (d,p) level. The calculations include the optimized geometries, the interaction energies, aromaticity and thermodynamic. The interaction energies ranging from -60 to -101 kcal/mol and being ordered as: X = F> Cl > Br. Natural bond orbital (NBO) analysis has been performed on all geometries. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) results, and indicate that, in all the molecules HOMO-1 → LUMO transition has the major contribution in the most intensity electronic transition.
- انتشار مقاله: 25-08-1394
- نویسندگان: Reza Ghiasi,Farideh Hadi,Amir Hossien Hakimyuon
- مشاهده
- جایگاه : پژوهشی
- مجله: Quarterly Journal of Applied Chemical Research
- نوع مقاله: Journal Article
- کلمات کلیدی: DFT calculations,hyperpolarizability,Sila-polyacenes,Nucleus-independent chemical (NICS)
- چکیده:
- چکیده انگلیسی: The structures and properties of [n]sila-acenes (n=2-4) were investigated by density functional theory method. The results of calculations were obtained at B3LYP/6-311G (d,p) level on model species. Energetic criteria suggest that 2-1b (n=2), 3-1b (n=3), and 4-1b (n=4) isomers enjoy stabilization. By frontier orbital analysis, these systems are among the most stable of the family. Also, calculations indicate the most stable isomers have the most first hyperpolarizability values. The aromaticity of all molecules has been studied by nucleusindependent chemical shift.
- انتشار مقاله: 25-08-1394
- نویسندگان: Hossein Ghiasi,Reza Ghiasi
- مشاهده