Estimation of Bite Angle Effect on the Electronic Structure of Cobalt-Phosphine Complexes: A QTAIM Study
摘要：
The influence of bite angle in bisphosphine complexes has been modeled by DFT calculations employing...
doi：
10.1155/2014/528072
作 者：
LászlóKollár;TamaraP...
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Journal of Quantum Chemistry
Quantum Chemical Study of Mixed-Ligand Monometallic Ruthenium(II) Complex of Composition[(bpy)2Ru(H3Imbzim)](ClO4)2·2H2O
摘要：
On the basis of density functional theoretical approach, we have assessed the ground state geometrie...
doi：
10.1155/2014/149380
作 者：
Prakash ChandraJha;M...
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Journal of Quantum Chemistry
Towards Rational Designing of Efficient Sensitizers Based on Thiophene and Infrared Dyes for Dye-Sensitized Solar Cells
摘要：
Geometries, electronic properties, and absorption spectra of the dyes which are a combination of thi...
doi：
10.1155/2014/796790
作 者：
Abdullah G.Al-Sehemi...
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Journal of Quantum Chemistry
Theoretical Calculations and Modeling for the Molecular Polarization ofFuran and Thiophene under the Action of an Electric Field Using Quantum Similarity
摘要：
A theoretical study on the molecular polarization of thiophene and furan under the action of an elec...
doi：
10.1155/2014/585394
作 者：
RicardoVivas-Reyes;A...
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Journal of Quantum Chemistry
Anharmonic Spectroscopic Investigation of Tellurophene and Its Perdeuterated Isotopomer: Application of Second-Order Perturbation Theory
摘要：
Vibrational spectra of tellurophene and of its perdeuterated isotopomer were computed using the DFT-...
doi：
10.1155/2014/860179
作 者：
AndreaAlparone
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Journal of Quantum Chemistry
Topological Model on the Inductive Effect in Alkyl Halides Using Local Quantum Similarity and Reactivity Descriptors in the Density Functional Theory
摘要：
We present a topological analysis to the inductive effect through steric and electrostatic scales of...
doi：
10.1155/2014/850163
作 者：
RicardoVivas-Reyes;A...
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Journal of Quantum Chemistry
DFT Study on the Co-Xe Bond in the HCo(CO)3Xe Adduct
摘要：
The metal-xenon interaction has been studied in hydrido-cobalt-carbonyl complexes by means of densit...
doi：
10.1155/2014/639851
作 者：
TamásKégl
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Journal of Quantum Chemistry
Electronic Structure of Ferrocene-Substituted Cavitands: A QTAIM and NBO Study
摘要：
Ferrocene-substituted tetrakis(methyl)resorcin[4]arenes have been investigated by means of DFT calcu...
doi：
10.1155/2014/521037
作 者：
Tímea R.Kégl;LászlóK...
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Journal of Quantum Chemistry
Understanding the Polar Character Trend in a Series of Diels-Alder Reactions Using Molecular Quantum Similarity and Chemical Reactivity Descriptors
摘要：
In molecular similarity there is a premise 鈥渟imilar molecules tend to behave similarly鈥? however in ...
doi：
10.1155/2014/239845
作 者：
RicardoVivas-Reyes;A...
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Journal of Quantum Chemistry
Diketopiperazines produced by an Aspergillus fumigatus Brazilian strain
摘要：
Seven diketopiperazines, corresponding to the cyclos (L)-Pro-(L)-Phe, (L)-Pro-Gly, (L)-Pro-(L)-Pro, ...
doi：
10.1590/S0103-50532005000800026
作 者：
Pupo, Mônica T.;Univ...
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Journal of the Brazilian Chemical Society
