نتایج جستجو برای: natural bond orbital analysis
تعداد نتایج: 3301775 فیلتر نتایج به سال:
After the first introduction of π aromaticity in chemistry to explain the bonding, structure, and reactivity of benzene and its derivatives, this concept was further applied to many other compounds featuring other types of aromaticity (i.e., σ, δ). Thus far, there have been no reports on d-AO-based spherical σ aromaticity. Here, we predict a highly stable bare Ce6O8 cluster of a spherical shape...
The electronic structure and spectroscopic properties of seven recently reported rhenium(i) phenanthroline complexes were investigated theoretically by density functional theory (DFT) and time dependent density functional theory (TD-DFT) methods. All the seven complexes are shown here to be better electron transport materials with high quantum efficiency in OLED devices due to their high electr...
the present study has tried to accomplish an analysis of margaret atwood’s novels oryx and crake, and the year of the flood in the light of posthuman and cyborg theories. considering posthumanism as a critical reading of some notions of humanism focus of which in this thesis has been identity, new definitions for humanity and human identity are formed. haraway’s cyborg, as one possible new figu...
Developing applications for metal-mediated base pairs (metallo-base-pair) has recently become a high-priority area in nucleic acid research, and physicochemical analyses are important for designing and fine-tuning molecular devices using metallo-base-pairs. In this study, we characterized the Hg(II)-mediated T-T (T-Hg(II)-T) base pair by Raman spectroscopy, which revealed the unique physical an...
In this work, the tuneability of the π acceptor or donor properties of a set of N-heterocyclic carbenes (NHCs) with a wide spectrum of electronic characteristics is established by means of density functional theory and energy decomposition analysis (EDA) tools. Even though the main orbital interaction contribution to the NHC coordination is the σ donation, a significant contribution of the π in...
Generalized valence bond plus configuration interaction calculations have been carried out on the monopositive diatomic metal hydride ions of the second transition-metal series (YH+-CdH+, including SrH'). We analyze the trends in bond energies, equilibrium geometries, vibrational frequencies, and metal orbital hybridizations. The trends in these quantities can be understood in terms of (1) the ...
The effect of fluorine substitution on the hydrogen bond strength in alcohol-amine molecular complexes was investigated, with a combination of vapour phase infrared spectroscopy and theoretical calculations. The complexes were combined from methanol (MeOH), ethanol (EtOH) and trifluoroethanol (TFE) as the hydrogen bond donor, and either dimethylamine (DMA) or trimethylamine (TMA) as the accepto...
Theoretical calculations at the MP2 level, NBO and AIM analysis, and matrix-isolation infrared spectroscopy have been used to investigate the structure of the isolated molecule of 1,4-butanediol (1,4-BDO). Sixty-five structures were found to be minima on the potential energy surface, and the three most stable forms are characterized by a folded backbone conformation leading to the formation of ...
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