توجه: محتویات این صفحه به صورت خودکار پردازش شده و مقاله‌های نویسندگانی با تشابه اسمی، همگی در بخش یکسان نمایش داده می‌شوند.
۱Quantum mechanic study of Jahn–Teller effects on Oh complexe in nano B18N18 non–bonded surrounding
نویسنده(ها): ،
اطلاعات انتشار: اولین همایش ملی تکنولوژی های نوین در شیمی و پتروشیمی، سال
تعداد صفحات: ۹
To investigation non–bonded interaction of the [CoF6]3– complexe inside nano ring, we focus on the single wall boron–nitride B18N18 nanoring. Density functionaltheory calculations (DFT), as well as hybrid methods (B3LYP) for B18N18–[CoF6]3– complex have been carried out to study the non–bonded interaction. The geometry of theB18N18 has been optimized at B3LYP method with EPR–II basis set and geometry of the [CoF6]3– have been optimized at B3LYP method with Def2–TZVP basis set and StuttgartRSC 1997 Effective Core Potential. The electromagnetic interactions of the [CoF6]3–molecule embedded in the B18N18 nano ring have been investigated at B3LYP and total atomic charges, spin densities, dipole moment and isotropic Fermi coupling constants parameters in different loops and bonds of the B18N18–[CoF6]3– system have been calculated. Also NBO analysis such as electronic delocalization between donor and acceptor bonds has been studied by DFT method. Then we have been investigated thelowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO) for the lowest energy have been derived to estimate the structural stability ofthe B18N18–[CoF6]3– system. The Gaussian quantum chemistry package is used for all calculations.<\div>

۲Electron Paramagnetic Resonance Studies of the Effects of π–donor Ligand and B18N18 Nanoring Field on Energy Gaps
اطلاعات انتشار: International Journal Of Bio-Inorganic Hybrid Nanomaterials، سوم،شماره۲، Summer ۲۰۱۴، سال
تعداد صفحات: ۱۱
To investigation non–bonded interaction of the [CuF4]2– complex inside nanoring, we focus on the single wall boron–nitride B18N18 nanoring. Thus, the geometry of B18N18 nanoring has been optimized by B3LYP method with EPR–II basis set and geometry of the [CuF4]2– complex has been optimized at B3LYP method with Def2–TZVP basis set and Stuttgart RSC 1997 Effective Core Potential. Also electronic delocalization between donor and acceptor bonds has been calculated by DFT method. Then we have been investigated the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO) for the lowest energy have been derived to estimate the structural stability of the B18N18–[CuF4]2– nanosystem, and the coefficients and hybrids of s, p and d orbitals of Cu and F involved in systemscan be distinguished based on these NBO data. The second order perturbation theory analysis of fock matrix in NBO of the molecules and the systems have been investigated at B3LYP method and Lewis σ–type (donor) and non–Lewis σ*–type (acceptor) and ΔE in different loops of the nanorings have been calculated. The Gaussian quantum chemistry package is used for all calculations.
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