نتایج جستجو برای: natural bond orbital analysis

تعداد نتایج: 3301775  

Journal: :Journal of computational chemistry 2016
Xiaohu You Artem R. Oganov Ivan A. Popov Alexander I. Boldyrev

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...

Journal: :Physical chemistry chemical physics : PCCP 2014
Gunasekaran Velmurugan Balajangamanahalli K Ramamoorthi Ponnambalam Venuvanalingam

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...

پایان نامه :دانشگاه آزاد اسلامی - دانشگاه آزاد اسلامی واحد تهران مرکزی - دانشکده زبانهای خارجی 1391

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...

2012
Tomomi Uchiyama Takashi Miura Hideo Takeuchi Takenori Dairaku Tomoyuki Komuro Takuya Kawamura Yoshinori Kondo Ladislav Benda Vladimír Sychrovský Petr Bouř Itaru Okamoto Akira Ono Yoshiyuki Tanaka

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...

Journal: :Journal of computational chemistry 2015
Elixabete Rezabal Gilles Frison

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...

2001
Arthur Amos Noyes

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 ...

Journal: :Physical chemistry chemical physics : PCCP 2014
Anne S Hansen Lin Du Henrik G Kjaergaard

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...

Journal: :Journal of Chemical Theory and Computation 2013

Journal: :The journal of physical chemistry. A 2008
A J Lopes Jesus Mário T S Rosado Igor Reva Rui Fausto M Ermelinda S Eusébio J S Redinha

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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