نتایج جستجو برای: frontier molecular orbitals
تعداد نتایج: 651723 فیلتر نتایج به سال:
A series of new compounds (1–12) containing 1,5-diaza-fluorenone, 1,10-phenanthroline-5,6-dione, ferrocene-1,1ʹ-dione, anthracene-9-carbaldehyde have been synthesized and optimized. The nanomaterials were also developed successfully. The binding properties were evaluated for biologically important anions (F−, Cl−, Br−, I−, AcO−, and H2PO4−) by theoretical investigation, UV-vis, and fluorescence...
The FTIR and FT-Raman spectra of 2,4,6-trimethylphenol (TMP) have been recorded in the regions 4000-400 cm and 3500-50 cm, respectively. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities were calculated by ab initio Hartree–Fock (HF) and density functional theory (DFT/B3LYP) methods using 6-31+G(d,p) basis set. The normal mode...
A comprehensive investigation of the ground state structural, spectral and electronic properties of Pyridine and Pentachloropyridine (PCP) have been performed using B3LYP/6-311++G (d,p) level of theory. The complete vibrational assignment and analysis of the fundamental modes of both molecules were carried out using theoretical and experimental FTIR spectral data. The effect of substitution of ...
Large π-conjugated molecules, when in contact with a metal surface, usually retain a finite electronic gap and, in this sense, stay semiconducting. In some cases, however, the metallic character of the underlying substrate is seen to extend onto the first molecular layer. Here, we develop a chemical rationale for this intriguing phenomenon. In many reported instances, we find that the conjugati...
We have carried out a theoretical study on the structure-function relationship for the selective oxidation of lower alkanes (C1-C4). The H abstraction mechanism has been examined over the model catalysts of high-valence d0 transition metal oxides in the tetrahedral coordination. The intrinsic connections among the H abstraction barrier, the strengths of the O-H and the M-O bonds, the ability of...
Ionic compounds containing sodium cations are notable for their stability and resistance to redox reactivity unless highly reducing electrical potentials applied. Here we report that treatment of a low oxidation state {Mg2Na2} species with non-reducible organic bases induces the spontaneous completely selective extrusion metal MgI centers more conventional MgII state. Although these processes a...
Chemistry of the actinide elements represents a challenging yet vital scientific frontier. Development of actinide chemistry requires fundamental understanding of the relative roles of actinide valence-region orbitals and the nature of their chemical bonding. We report here an experimental and theoretical investigation of the uranium methylidyne molecules X3U'CH (X F, Cl, Br), F2ClU'CH, and F3U...
G R O U P theory tells us the conditions under which an energy level is invariant under changes of the co-ordinate system (rotations, etc.) which do not change the physical properties of the electron system considered. Thus, the (2L + l)-fold degeneracy of multiplet terms and (21 + l)-fold degeneracy of orbitals is closely connected with the assumption of spherical symmetry, surrounding a gaseo...
Breast cancer is a complicated disease that it is accompanied by different symptoms. Diagnosis of this disease is performed by various techniques. Using Radiopharmaceuticals is a new method to diagnose the said tumors. [18F]-FPTT is one of these nuclear medicines for detection of breast cancer. It seems that the binding of the title radiopharmaceutical to the progesterone receptor is...
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