Charge density analysis for crystal engineering

Krawczuk, Anna; Macchi, Piero

doi:10.1186/s13065-014-0068-x

Cited by 49 publications

(43 citation statements)

References 124 publications

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“…Electronic charge density is connected with X‐ray diffraction and provides a detailed picture of the electronic distribution and bond nature in the complexes , . Magnetic anisotropy calculations on single crystals of ferrocene result dπ–pπ metal‐to‐ring single covalent bonding.…”

Section: Electronical Resultsmentioning

confidence: 99%

“…Electronic charge density is connected with X-ray diffraction and provides a detailed picture of the electronic distribution and bond nature in the complexes. [29,30] Magnetic anisotropy calculations on single crystals of ferrocene result dπ-pπ metal-to-ring single covalent bonding. Overlap between the pπ orbitals of the rings and the d orbitals in iron construct two covalent bonds between the iron atom and the two nearly parallel rings.…”

Section: Electron Densitymentioning

confidence: 99%

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Comprehensive SPHYB and B3LYP-DFT Studies of Two Types of Ferrocene

Aliabad

Chahkandi

2017

Z. Anorg. Allg. Chem.

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Structural and optoelectronic properties of ferrocene (FeC10H10) using various exchange correlation potentials including Spin Polarized Generalized Gradient Approximation (SPGGA), Hybrid Density Functional Theory (SPHYB‐DFT), and hybrid density functional Becke3LYP are investigated. Obtained bandgap by the SPHYB‐DFT and SPGGA methods show consistency with the experiment, that are indirect and direct, respectively. The cell size effects on physical properties of ferrocene studied about two types of its lattice parameters (I and II). The calculated results reveal that the cell size and the lattice parameters have a remarkable effect on optoelectronic and magnetic properties of ferrocene. However, there is no significant difference between I and II within molecular, structural and charge transitions in calculating UV/Vis spectrum. The calculated electronic absorption spectrum is in good agreement with experiment, in which two major electron‐transition bands derived from d–d (n → n*) and n → π* metal to ligand. NBO analyses show that there are strong donor‐acceptor interactions between central Fe atoms and cyclopentadienyl (Cp) rings that these results are in close agreement with contour plots of charge densities for prediction of the strong covalent bond between C and Fe. The optoelectronic properties of ferrocene predict that it can be efficiently used in the semiconductor devices.

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Section: Electronical Resultsmentioning

confidence: 99%

Section: Electron Densitymentioning

confidence: 99%

Comprehensive SPHYB and B3LYP-DFT Studies of Two Types of Ferrocene

Aliabad

Chahkandi

2017

Z. Anorg. Allg. Chem.

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“…This is of importance for both advanced materials with applications as sensors and for gas storage, and more fundamentally for its role in interactions between small molecules and proteins and molecular self‐assembly at the nanoscale . The literature on ED related to intermolecular interactions and crystal engineering is large, and we will therefore focus on host–guest structures with relation to storage or sensing of molecules. In these materials, especially calculations of the electrostatic potential (EP) and electric field (EF) in void spaces based on the MM are of great interest as in the example of the coordination polymer above, since it directly relates to the inclusion properties.…”

Section: Materials Classesmentioning

confidence: 99%

“…To conclude this section, ED based techniques can be used to obtain understanding of optical properties in organic molecules both through estimates of these properties based on X‐ray diffraction data, and through distributed atomic polarizabilities, which project a physical property onto the QTAIM framework to obtain understanding for rational design and crystal engineering of optical materials . One important note regarding the atomic polarizabilities is that they are based purely on theoretical calculations, but they can—in principle—be measured by diffraction in the absence and presence of an applied electric field, which is, however, experimentally very challenging even for structure determination …”

Section: Materials Classesmentioning

confidence: 99%

Electron Density Studies in Materials Research

Tolborg

Iversen

2019

Chemistry A European J

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Rational material design requires a deep understanding about the relationship between the structure and properties of materials, which are both intimately related to their chemical bonding. Through the experimentally observable electron density, chemical bonding can be understood from experimental and theoretical points of view on an equal footing, and advances in accurate X‐ray diffraction measurements and computational techniques over the past decades have provided access to electron density distributions in increasingly complex functional materials. In this Review, selected electron density studies from the literature on a wide range of materials classes are presented, including studies of thermoelectric materials, high pressure electrides, coordination polymers and non‐linear optical materials. These studies demonstrate how detailed analysis of chemical bonding based on the electron density provides important understanding of materials beyond arguments based on structure and simple chemical concepts. In cases such as understanding the conducting properties of Zintl semiconductors or the effect of mutual electrical polarization in host–guest systems, it is clearly imperative to go beyond structure and examine the chemical bonding in detail. In the Review, the complementarity between theory and experiment is underlined, which allows for mutual validation of new chemical bonding concepts, and indeed experiment and theory may challenge each other based on the different strengths and weaknesses of each method.

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“…"A densidade eletrônica (DE, ρ(r)) é um observável mecânico-quântico, que pode ser medido, por exemplo, mediante experimentos de dispersão, em particular da difração de raios X em monocristais". 46 A densidade eletrônica em compostos moleculares representa a distribuição eletrônica de átomos em torno das posições de equilíbrio, as ligações químicas, como também ao redor das interações intra e intermoleculares.…”

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Estudos cristalográficos e da densidade de carga de novas formas sólidas derivadas de compostos antirretrovirais

Tenório¹

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AGRADECIMENTOSAo prof. Dr. Javier Ellena pela sua orientação e principalmente por toda sua ajuda e grande paciência ao longo de todos estes anos. Grato pela oportunidade brindada.Ao grupo de cristalografia de pequenas moléculas do Instituto de Física de São Carlos. Todos meus companheiros de grupo atuais e que já passaram pelo grupo, bem como estagiários que fizeram parte do grupo. Por todas as experiências vividas.(MPI-KOFO) em Mülheim an der Ruhr (Alemanha), agradeço pela sua disposição, interesse e simpatia durante um ano no seu laboratório. Aos membros "staff" do laboratório de Cristalografia Química e Microscopia Eletrônica do MPI-KOFO. Ao Dr. Richard Goddard, às técnicas Angelika, Elke, Heike, Frau Bartsch. Sua ajuda foi imprescindível par a realização dos estudos de densidade de carga. E em especial agradeço ao meu colega e grande amigo Nils Nöthling e a sua família. Ao prof. Dr. Ulli Englert e a Dra. Ruimin Wang do departamento de química inorgânica da RWTH -Aachen University (Aachen -Alemanha), pela ajuda e amizade durante meu estágio de pesquisa para realização dos estudos de densidade de carga. Ao prof. Dr. (Uruguai). À Dra. Natália Alvarez e o prof. Dr. Leopoldo Suescun (UDELAR), pela ajuda e colaboração durante minha estádia no Uruguai. Bem como aos outros membros do grupo. A todos os meus grandes amigos de São Carlos, que me tem acompanhado ao longo de toda esta grande caminhada. Danilo (Tripa), Marcelo (Belo), Marcos (Mega), Ricardo (Cleston), à Rep Autoposto, Peka e Ronaldo, Darlan, Brunão, David, Julian, Leonardo, Gabrielzinho, Xico, Fernandão. Grato pelos bons momentos. À família Souza Corrêa do meu grande amigo Rodrigo, que me tem acolhido como um dos seus. Dona Ninice, seu Toninho, Cristiane e Paulinho, Tia Nilza. E a todo esse povo gentil e cálido de Minas Gerais, pelo carinho e amizade. Ao prof. Valle (Cali-Colômbia) pela colaboração científica todos estes anos. A todos os professores, técnicos e funcionários do Instituto de Física de São Carlos, pelo seu excelente trabalho, serviço e disposição. À FAPESP pela concessão da bolsa de doutorado e do estágio de pesquisa no exterior (BEPE), além dos recursos financeiros da reserva técnica para a execução do projeto. À CAPES. O presente trabalho foi realizado com apoio da Coordenação de Aperfeiçoamento de Pessoal de Nível Superior -Brasil (CAPES) . Processo nº 88887.179758/2018-00 do Programa UDELAR-PROJETOS. À minha querida família, meus pais Juan Carlos e Sandra, minha irmã Melissa, por estarem sempre na torcida, aonde eu for. A Deus força motora. Ao Brasil. País tropical, grande e maravilhoso que me abriu as suas portas e me acolheu como cidadão todos esses anos. RESUMO TENORIO, J. C. Estudos cristalográficos e da densidade de carga de novas formas solidas derivadas de compostos antirretrovirais. 2018. 194 p. Tese (Doutorado em Ciências) -Instituto de Física de São Carlos, Universidade de São Paulo, São Carlos, 2018. Este documento de Tese é o resultado de um trabalho de pesquisa voltado à análise cristalográfica de novas formas sólidas cristal...

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Charge density analysis for crystal engineering

Cited by 49 publications

References 124 publications

Comprehensive SPHYB and B3LYP-DFT Studies of Two Types of Ferrocene

Comprehensive SPHYB and B3LYP-DFT Studies of Two Types of Ferrocene

Electron Density Studies in Materials Research

Estudos cristalográficos e da densidade de carga de novas formas sólidas derivadas de compostos antirretrovirais

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