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کاربرد نوع شرط:
- جایگاه : پژوهشی
- مجله: Physical Chemistry Research
- نوع مقاله: Journal Article
- کلمات کلیدی: Solvent effect,Pyrimidine,B12N12,Total density of state
- چکیده:
- چکیده انگلیسی: In this research, the interaction of pyrimidine molecule with pristine B12N12 nanocluster is studied in different phases to understand the effect of environment on the electronic properties of the designated adsorption complexes. To this end, the pyrimidine adsorption over B12N12 in the gas phase and water medium is investigated using density functional theory (DFT) at the B97D/6-31+G(d,p) level of theory. Geometry and electronic structures of the fragments and their interacting systems are studied, and then natural bond orbitals (NBO) analysis is applied to interpret the perturbation caused by molecular adsorption. Our results confirm a chemical adsorption between pyrimidine molecule and exterior surface of pristine B12N12 One of the interesting features of this interaction is that pyrimidine adsorption in water medium is more favorable than that in the gas phase and exhibits an increase in adsorption energy (Eads) compared to gas phase, from 120.44 to -141.85 kJ/mol. It is hoped that pristine B12N12 will be used in designing novel materials for potential applications to detect pyrimidine molecule in the gas phase and water medium.
- انتشار مقاله: 12-01-1396
- نویسندگان: Mohammad Solimannejad,Saeedeh Kamalinahad,Motaharehm Noormohammadbeigi,Hamidreza Jouypazadeh
- مشاهده
- جایگاه : پژوهشی
- مجله: Physical Chemistry Research
- نوع مقاله: Journal Article
- کلمات کلیدی: DoS,DFT,B12N12 nanocage,HNO sensing
- چکیده:
- چکیده انگلیسی: The interaction of a nitrosyl hydride (HNO) molecule with B12N12 nanocage was explored by means of density functional calculations. It was found that HNO prefers to be adsorbing on a boron atom of the cage with adsorption energy of -0.65 eV. This adsorption process significantly shifts the HOMO-LUMO gap (Eg) of the cage to lower energies, thereby reducing Eg of the cage from 6.84 to 2.45 eV. Time-dependent density functional theory (TDDFT) calculations show a high intensity peak in 381.38 nm in the most stable complexes of HNO with B12N12. The change in electronic properties of the B12N12 nanocage on HNO adsorption is significant enough to consider it a potential sensor for HNO detection.
- انتشار مقاله: 20-04-1395
- نویسندگان: Mohammad Solimannejad,Motahareh Noormohammadbeigi
- مشاهده
- جایگاه : پژوهشی
- مجله: Physical Chemistry Research
- نوع مقاله: Journal Article
- کلمات کلیدی: Alumina,hyperpolarizability,Nonlinear Optics
- چکیده:
- چکیده انگلیسی: A comprehensive study on the structural, electronic and nonlinear optical (NLO) properties of alumina nanostructures (Al2O3)n with n = 2-5 belonging to the groups III and VI dopants carried out by density functional theory. The NBO charges exhibit dopant atoms caused to the increasing charge transfer and introduces acceptor-donor model for NLO response of alumina nanostructures. Under the influence of doping S and Se, the energy gap decreases, because high energy level is formed as the new HOMO orbitals in the primary gap of pristine nanostructures. Furthermore, the results of the present study show that dopant atoms enhance NLO response in the alumina nanostructures and the greatest values are obtained for a, b0 and γtot through doping Se in Al10O15.
- انتشار مقاله: 13-02-1395
- نویسندگان: Mohammad Solimannejad,Mohammad Solimannejad,Mohammad Solimannejad
- مشاهده
- جایگاه : پژوهشی
- مجله: Physical Chemistry Research
- نوع مقاله: Journal Article
- کلمات کلیدی: cooperative,diminutive,many-body interaction energy,Cation-σ interactions
- چکیده:
- چکیده انگلیسی: In the present study, the cooperative and diminutive interplay between halogen, hydride, and cation-σ interactions are studied in HMgH···Li+(Na+)···NCCl, Li+(Na+)···HMgH···ClCN and HMgH···ClCN···Li+(Na+) complexes by means of ab initio calculations. To better understand the cooperative or diminutive effects in the ternary systems, the corresponding binary complexes are also considered. The estimated cooperative energies (Ecoop) are all negative for the systems with CNCl in the central location, while positive in the other systems. In addition, complexes involving cation-σ interactions have the largest stability energy among studied complexes. The electronic properties of the complexes are analyzed using parameters derived from the quantum theory of atoms in molecules methodology.
- انتشار مقاله: 15-02-1395
- نویسندگان: Mohammad Solimannejad,Seyyedeh Marziyeh Hosseini,Abedin Zebardasti
- مشاهده
- جایگاه : پژوهشی
- مجله: Physical Chemistry Research
- نوع مقاله: Journal Article
- کلمات کلیدی: Adsorption of F-,Cl-,Li+ and Na+,Mg12O12 nanocage
- چکیده:
- چکیده انگلیسی: DFT calculations were used to investigate adsorptionof F-, Cl-, Li+ and Na+ ions on the exterior surface of Mg12O12 nanocage in the gas phase and water media. The most favorite position for adsorption of the studied anions and cations are atop of Mg and O atoms of Mg12O12, respectively. The strongest interaction is obtained when fluoride is located atop of Mg atom with the adsorption energy of -2.92 eV. In water media, adsorption energy of ions is reduced due hydration of ions and nanocage. Adsorption of the studied ions on the Mg12O12 nanocage is compared with adsorption of these ions on AlNNT surface. It is shown that Mg12O12 is more convenient adsorbent for fluoride ion than AlNNT.
- انتشار مقاله: 14-02-1395
- نویسندگان: Mohammad Solimannejad,Hamidreza Jouypazadeh,Saeedeh Kamalinahad,Motahareh Noormohammadbeigi
- مشاهده
- جایگاه : پژوهشی
- مجله: Physical Chemistry Research
- نوع مقاله: Journal Article
- کلمات کلیدی: DFT,B12N12,Density of state,Sensing of cyanogens,Sc-doped B12N12
- چکیده:
- چکیده انگلیسی: Adsorption of cyanogen molecule on the surface of pristine and Sc-doped B12N12 nanocage is scrutinized using at DFT calculations to investigating its potential as chemical nanosensors. The results show that cyanogen is weakly adsorbed on the pristine B12N12 and consequently its electrical properties are changed insignificantly. In order to improve the properties of the nanocage sensor, Sc doping process was investigated. The obtained results show that doping process changes electrical properties of B12N12 dramatically. Furthermore, adsorption of the cyanogen on the exterior surface of Sc-doped B12N12 proves strong physisorption with Eads equal to -73.20 kJ mol-1. UV-Vis spectra display new absorption peaks confirming sensing ability of Sc-doped B12N12 for detection of the cyanogen molecule. Desired nanosensor has short recovery time because adsorption energy of NCCNmolecule is not too large. It is expected that Sc-doped B12N12 acts as new potential nanosensor to detect toxic cyanogenmolecule.
- انتشار مقاله: 17-11-1394
- نویسندگان: Mohammad Solimannejad,Saeedeh Kamalinahad,Ehsan Shakerzadeh
- مشاهده
- جایگاه : پژوهشی
- مجله: Physical Chemistry Research
- نوع مقاله: Journal Article
- کلمات کلیدی: ab initio,EDA,Microsolvation,NO2+,He,Blue shift
- چکیده:
- چکیده انگلیسی: In this study, the interaction between NO2+ cation and Hen (n = 1-7) clusters is investigated by means of ab initio calculations at MP2/aug-cc-pVTZ and QCISD/aug-cc-pVTZ computational levels. The first and second solvation shells were obtained while N atom of NO2+ interacts with five and two He atoms, respectively. Stabilization energies of the studied complexes including basis set superposition errors (BSSE) and zero-point energy (ZPE) corrections at MP2/aug-cc-pVTZ level are in the range of 1.5-7.6 kJ mol-1. Energy decomposition analysis (EDA) shows that polarization effects are the main source of the attraction energy in these complexes. The second most important attraction term is dispersion energy.
- انتشار مقاله: 08-04-1394
- نویسندگان: Mohammad Solimannejad,Fatemeh Mohammadian,Mehdi D Esrafili
- مشاهده
- جایگاه : پژوهشی
- مجله: Physical Chemistry Research
- نوع مقاله: Journal Article
- کلمات کلیدی: EDA,cooperativity,Halogen bonds,Lithium bonding,NQR
- چکیده:
- چکیده انگلیسی: MP2 calculations with cc-pVTZ basis set were used to analyze intermolecular interactions in F3CX···YLi···NCCN and F3CX···NCCN···LiY triads (X = Cl, Br; Y = CN, NC) which are connected via halogen and lithium bonds. Those complexes with the role of LiY as halogen acceptor and lithium donor show cooperativity with energy values ranging between -1.97 and -2.92 kJ mol-1. Those complexes with simultaneous role of NCCN as halogen and lithium acceptor are diminutive with energetic effects between 1.24 and 1.86 kJ mol-1. Results of energy decomposition analysis revealed that the electrostatic interactions are the major source of the attraction in the title complexes. The nuclear quadrupole coupling constant values at the sites of halogen atoms can be regarded as good descriptors to quantify the degree of cooperative/diminutive effects in the title systems.
- انتشار مقاله: 22-11-1392
- نویسندگان: Mohammad Solimannejad,Elahe Bayatmanesh,Mehdi Esrafili
- مشاهده
- جایگاه : پژوهشی
- مجله: Physical Chemistry Research
- نوع مقاله: Journal Article
- کلمات کلیدی: ab initio,Rate constants,Hydroxyl radical,dibromoethane,Semi-classical transition state
- چکیده:
- چکیده انگلیسی: The hydrogen abstraction reaction by OH radical from CH2BrCH2Br (R1) and CH₃CHBr2 (R2) is investigated theoretically by semi-classical transition state theory. The stationary points for both reactions are located by using ωB97X-D and KMLYP density functional methods along with cc-pVTZ basis. Single-point energy calculations are performed at the QCISD(T) and CCSD(T) levels of theory with different basis sets. The results show that the activation energies are very sensitive to effects of electron correlation and basis set. In order to correct basis set effects on the calculated energetic, a correction factor (CF) is determined from the energy difference between the MP2/cc-pVTZ and MP2/aug-cc-pVTZ levels. xij vibrational anharmonicity coefficients, needed for semi-classical transition state theory, are calculated at the KMLYP/cc-pVTZ level of theory. Thermal rate coefficients are computed over the temperature range from 200 to 3000 K and they are shown to be in accordance with available experimental data. The computed rate constants for the reactions R1 and R2 are fitted to the equation k(T)=A T^n exp[-E(T+T_0 )/(T^2+ T_0^2 ) ].
- انتشار مقاله: 12-08-1392
- نویسندگان: Vahid Saheb,Mohammad Solimannejad
- مشاهده
- جایگاه : پژوهشی
- مجله: Physical Chemistry Research
- نوع مقاله: Journal Article
- کلمات کلیدی: DFT,cooperativity,σ-Hole,S-triazine
- چکیده:
- چکیده انگلیسی: In this study, the role of interaction of pi electrons on the strength of simultaneous σ-hole interactions (pnicogen, chalcogen and halogen bonds) is investigated using the quantum chemical calculations. X-ben||TAZ∙∙∙Y1,Y2,Y3 complexes (X = CN, F, Cl, Br, CH3 , OH and NH2, TAZ= s-triazine and Y1,Y2 and Y3 denotes PH2F, HSF, and ClF molecules) is introduced as a model. The results show that interaction of pi electrons of X-ben and TAZ rings in X-ben||TAZ∙∙∙Y1,Y2,Y3 complexes are effective in enhancing the strength of simultaneous σ-hole interactions than that in the TAZ∙∙∙Y1,Y2,Y3 complexes. We show that the effect of the substituents on the studied complexes strongly depends on the nature of the substituents on the X-ben ring. The electron-donor and electron-acceptor substituents increase and decrease the stability of complexes, respectively. The electronic properties of the complexes have been analyzed using molecular electrostatic potential (MEP), and the parameters were derived from the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) methodologies.
- انتشار مقاله: 07-06-1392
- نویسندگان: Mohammad Solimannejad,Alireza Gholipour
- مشاهده