در هنگام جستجو کلمه در قسمت عنوان میتوانید کلمات مورد جستجو را با کاراکتر (-) جدا کنید.
کاربرد نوع شرط:
- جایگاه : پژوهشی
- مجله: Advanced Journal of Chemistry-Section A
- نوع مقاله: Journal Article
- کلمات کلیدی: Solvent effect,NBO,Electrophilicity index,Spectroscopic properties,NLO,FMO analysis,Global hardness,Global softness,Electronegativity
- چکیده:
- چکیده انگلیسی: In the present study, the complete structural and vibrational analysis of 3-methyle-4-(4-nitrophenyl)-4,8-dihydropyrazolo[4',3':5,6]pyrano[2,3-d]pyrimidine-5,7(1H,6H)-dione (MNDPPD) were evaluated using the theoretical and experimental methods. Then, the molecular structure of this drug optimized using the Gaussian 09 software with Hartree-Fock (HF) and density functional theory (DFT)methods with 6–311+G(d,2p) basis set. The 1H and 13C NMR spectra were computed using the gauge-invariant atomic orbital (GIAO) method, showing a good agreement with the experimental ones. The calculated vibrational frequencies and chemical shift values were compared using the FT-IR and NMR analysis. The last one UV–vis absorption spectra were analyzed at the presence of five solvent (H2O, DMSO, CH3CN, CH3NO2 and CH3CHCl2), saved at the range of 200–550 nm. The hyper-conjugative interaction energy and electron densities of donor and acceptor bonds were calculated using the natural bond orbital (NBO) analysis. In addition, frontier molecular orbitals analysis, non-linear optical (NLO)activity, electro negativity, ionization energy, global hardness, global softness, andthe energy gap between the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO) were calculated. The results showed that the experimental and computational data are consistent with each other.
- انتشار مقاله: 11-08-1399
- نویسندگان: Mostafa Khajehzadeh,Mojtaba Baghernejad,Mehdi Rajabi,Sedigheh Rahmaniasl
- مشاهده
- جایگاه : پژوهشی
- مجله: Advanced Journal of Chemistry-Section A
- نوع مقاله: Journal Article
- کلمات کلیدی: Pethidine,Diclofenac,UV–vis,NMR,FT–IR,Solvent effect,NBO,HOMO,LUMO,Electro negativity,Electrophilicity index,Chemical potential
- چکیده:
- چکیده انگلیسی: In this work, the complete structural, vibrational, electronic, and spectroscopic properties (1H, 13C NMR, UV–vis) and, natural bond orbital (NBO), Frontier molecular orbital (FMO) analysis of ethyl,1-methyl-4-phenylpiperidine-4-carboxylate (pethidine) and 2-(2-((2,6-dichlorophenyl)amino)phenyl)acetic acid (diclofenac) drugs were investigated in the gas and liquid phases by using the density functional theory (DFT/B3PW91) method and DGDZVP level of theory. Moreover, CIS-DGDZVP was used to calculate the energy and wavelength absorption (λmax) of electronic transitions and its nature within the pethidine and diclofenac drugs. Therefore, for further analysis of these drugs, the effects of solvents on UV-vis and NMR spectra were investigated. The results revealed that the polarity of the solvents plays a crucial role in the structure and properties of the pethidine and diclofenac drugs. The 1H and 13C NMR spectra, NBO, the amount of global hardness, softness, ionization energy, electron affinity energy, the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), Frontier molecular orbitals analysis, hybridization, zero-point energy (ZPE), total energy (ET), Dipole Moment (m), polarizability (α), MEP, bond lengths, bond angles, and electro negativity were calculated in the gas and liquid phases. 3D-plots of the molecular electrostatic potential (MESP) for the studied compounds were investigated and analyzed to assess the distribution of electronic density of orbitals and nucleophilic sites of the selected molecules. The results of the spectra showed that the solvents had greater effects on pethidine. Nevertheless, as for CH3OH solvent, the zero-point energy equals to 0.344085, the total energy equal to 226.673 kcal/mol and dipole moment equal to 2.520 a.u were produced.
- انتشار مقاله: 08-06-1398
- نویسندگان: Mostafa Khajehzadeh,Sedigheh Rahmaniasl
- مشاهده