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Recurrent π-π stacking motifs in three new 4,5-dihydropyrazolyl-thiazole-coumarin hybrids: X-ray characterization, Hirshfeld surface analysis and DFT calculations
Recurrent π-π stacking motifs in three new 4,5-dihydropyrazolyl-thiazole-coumarin hybrids: X-ray characterization, Hirshfeld surface analysis and DFT calculations
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Recurrent π-π stacking motifs in three new 4,5-dihydropyrazolyl-thiazole-coumarin hybrids: X-ray characterization, Hirshfeld surface analysis and DFT calculations

Madni, Murtaza ; Ahmed, Muhammad Naeem ; Hafeez, Muhammad ; Ashfaq, Muhammad ; Tahir, Muhammad Nawaz ; Gil, Diego M ; Galmés, Bartomeu ; Hameed, Shahid ; Frontera, Antonio

New journal of chemistry, 2020-09, Vol.44 (34), p.14592-1463 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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2
Palladium orthometallated complexes containing acetophenoneoxim synthesis, crystal structures and hirshfeld surface analysis
Palladium orthometallated complexes containing acetophenoneoxim synthesis, crystal structures and hirshfeld surface analysis
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Palladium orthometallated complexes containing acetophenoneoxim synthesis, crystal structures and hirshfeld surface analysis

Gabriela F Bozza Renan L de Farias; Ronan F F Souza; Fillipe V Rocha; Carolina V Barra; Victor Marcelo Deflon; Eduardo Tonon de Almeida; Antonio E Mauro; Adelino V. G Netto

Journal of Molecular Structure Amsterdam v. 1175, p. 195-207, Jan.2019

Amsterdam 2019

Localização: IQSC - Inst. Química de São Carlos    (P17791 )(Acessar)

3
Synthesis, crystal structure and Hirshfeld surface analysis of N -(6-acetyl-1-nitro-naphthalen-2-yl)acetamide
Synthesis, crystal structure and Hirshfeld surface analysis of N -(6-acetyl-1-nitro-naphthalen-2-yl)acetamide
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Synthesis, crystal structure and Hirshfeld surface analysis of N -(6-acetyl-1-nitro-naphthalen-2-yl)acetamide

Shi, Xin-Wei ; Zheng, Shao-Jun ; Lu, Qiang-Qiang ; Li, Gen ; Zhou, Ya-Fu

Acta crystallographica. Section E, Crystallographic communications, 2024-03, Vol.80 (Pt 4), p.347-350 [Periódico revisado por pares]

England: International Union of Crystallography

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4
1-Ethyl 2-methyl 3,4-bis(acetyloxy)pyrrolidine-1,2- dicarboxylate crystal structure, Hirshfeld surface analysis and computational chemistry
1-Ethyl 2-methyl 3,4-bis(acetyloxy)pyrrolidine-1,2- dicarboxylate crystal structure, Hirshfeld surface analysis and computational chemistry
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1-Ethyl 2-methyl 3,4-bis(acetyloxy)pyrrolidine-1,2- dicarboxylate crystal structure, Hirshfeld surface analysis and computational chemistry

Sofia Dallasta Pedroso Ignez Caracelli; Júlio Zukerman-Schpector; Monica Soto-Monsalve; Regina Helena de Almeida Santos; Carlos Roque D Correia; Ariel L. Llanes Garcia; Huey Chong Kwong; Edward R. T Tiekink

Acta Crystallographica Section E Crystallographic Communications Hoboken: Wiley-Blackwell v. E76, part. 6, p. 967-972, june, 2020

Hoboken 2020

Localização: IQSC - Inst. Química de São Carlos    (P18862 )(Acessar)

5
Preparation, structural characterization, voltammetry and Hirshfeld surface analysis of homoleptic iron(III) thiosemicarbazone complexes
Preparation, structural characterization, voltammetry and Hirshfeld surface analysis of homoleptic iron(III) thiosemicarbazone complexes
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Preparation, structural characterization, voltammetry and Hirshfeld surface analysis of homoleptic iron(III) thiosemicarbazone complexes

Waleska R. P. Costa Rafael A. C Souza; Victor Marcelo Deflon; Carolina G Oliveira

Transition Metal Chemistry v. 45, p. 511-521, 2020

Dordrecht 2020

Localização: IQSC - Inst. Química de São Carlos    (P18936 )(Acessar)

6
Synthesis, X-ray structural, Hirshfeld surface analysis, FTIR, MEP and NBO analysis using DFT study of a 4-chlorobenzylammonium nitrate (C7ClH9N)+(NO3)
Synthesis, X-ray structural, Hirshfeld surface analysis, FTIR, MEP and NBO analysis using DFT study of a 4-chlorobenzylammonium nitrate (C7ClH9N)+(NO3)
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Synthesis, X-ray structural, Hirshfeld surface analysis, FTIR, MEP and NBO analysis using DFT study of a 4-chlorobenzylammonium nitrate (C7ClH9N)+(NO3)

Hakiri, R. ; Ameur, I. ; Abid, S. ; Derbel, N.

Journal of molecular structure, 2018-07, Vol.1164, p.486-492 [Periódico revisado por pares]

Elsevier B.V

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7
Theoretical QTAIM, ELI-D, and Hirshfeld Surface Analysis of the Cu–(H)B Interaction in [Cu2(bipy)2B10H10]
Theoretical QTAIM, ELI-D, and Hirshfeld Surface Analysis of the Cu–(H)B Interaction in [Cu2(bipy)2B10H10]
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Theoretical QTAIM, ELI-D, and Hirshfeld Surface Analysis of the Cu–(H)B Interaction in [Cu2(bipy)2B10H10]

Vologzhanina, Anna V ; Korlyukov, Alexander A ; Avdeeva, Varvara V ; Polyakova, Irina N ; Malinina, Elena A ; Kuznetsov, Nikolai T

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-12, Vol.117 (49), p.13138-13150 [Periódico revisado por pares]

United States: American Chemical Society

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8
CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals
CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals
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CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals

Spackman, Peter R. ; Turner, Michael J. ; McKinnon, Joshua J. ; Wolff, Stephen K. ; Grimwood, Daniel J. ; Jayatilaka, Dylan ; Spackman, Mark A.

Journal of applied crystallography, 2021-06, Vol.54 (3), p.1006-1011 [Periódico revisado por pares]

5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography

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9
Solid-state luminescence properties, Hirshfeld surface analysis and DFT calculations of mononuclear lanthanide complexes (Ln = EuIII, GdIII, TbIII, DyIII) containing 4′-phenyl-2,2′:6′,2″-terpyridine
Solid-state luminescence properties, Hirshfeld surface analysis and DFT calculations of mononuclear lanthanide complexes (Ln = EuIII, GdIII, TbIII, DyIII) containing 4′-phenyl-2,2′:6′,2″-terpyridine
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Solid-state luminescence properties, Hirshfeld surface analysis and DFT calculations of mononuclear lanthanide complexes (Ln = EuIII, GdIII, TbIII, DyIII) containing 4′-phenyl-2,2′:6′,2″-terpyridine

Cai, Li Ling ; Hu, Ya Tao ; Li, Yan ; Wang, Kai ; Zhang, Xiu Qing ; Muller, Gilles ; Li, Xue Ming ; Wang, Gui Xia

Inorganica Chimica Acta, 2019-04, Vol.489, p.85-92 [Periódico revisado por pares]

Amsterdam: Elsevier B.V

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10
Synthesis, structures, DFT calculations, and Hirshfeld surface analysis of sulfonium derivatives of the closo-decaborate anion [B10X9-cyclo-S(CH2)4]– and [B10X9-cyclo-S(CH2CH2)2O]– (X = H, Cl, Br)
Synthesis, structures, DFT calculations, and Hirshfeld surface analysis of sulfonium derivatives of the closo-decaborate anion [B10X9-cyclo-S(CH2)4]– and [B10X9-cyclo-S(CH2CH2)2O]– (X = H, Cl, Br)
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Synthesis, structures, DFT calculations, and Hirshfeld surface analysis of sulfonium derivatives of the closo-decaborate anion [B10X9-cyclo-S(CH2)4]– and [B10X9-cyclo-S(CH2CH2)2O]– (X = H, Cl, Br)

Kubasov, Alexey S. ; Golubev, Alexey V. ; Bykov, Alexandr Yu ; Matveev, Evgeniy Yu ; Zhizhin, Konstantin Yu ; Kuznetsov, Nikolay T.

Journal of molecular structure, 2021-10, Vol.1241, p.130591, Article 130591 [Periódico revisado por pares]

Elsevier B.V

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Deste Autor:

  1. Ellena, J
  2. Tiekink, E
  3. Souza, R
  4. Deflon, V
  5. Caracelli, I

Neste Assunto:

  1. Science & Technology
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  3. Chemistry
  4. Crystal Structure
  5. Chemistry, Physical

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