Search Results - "Sundberg, Markku R."

A density functional study on water-sulfuric acid-ammonia clusters and implications for atmospheric cluster formation by Kurtén, Theo, Torpo, Leena, Ding, Chang-Geng, Vehkamäki, Hanna, Sundberg, Markku R., Laasonen, Kari, Kulmala, Markku

“…We present results for the electronic and atomic structures of different size molecular clusters containing sulfuric acid, water, and ammonia molecules. The…”
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Solid and solution structures of bulky tert-butyl substituted salicylaldimines by Uddin Ahmad, Jahir, Nieger, Martin, Sundberg, Markku R., Leskelä, Markku, Repo, Timo

“…A series of tert-butyl substituted salicylaldimines was synthesized and characterized by IR, 1H NMR, 13C NMR, UV–vis, X-ray diffraction and elemental analyses…”
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Chemical Bonding in Hypervalent Molecules Revised. 3. † Application of the Atoms in Molecules Theory to Y3X−CH2 (X = N, P, or As; Y = H or F) and H2X−CH2 (X = O, S, or Se) Ylides by Dobado, J. A, Martínez-García, Henar, Molina, Sundberg, Markku R

“…The electron pair density in conjunction with the AIM theory and calculated NMR chemical shifts were used to characterize the bonding properties for nine…”
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Ab Initio and Density Functional Theory Reinvestigation of Gas-Phase Sulfuric Acid Monohydrate and Ammonium Hydrogen Sulfate by Kurtén, Theo, Sundberg, Markku R, Vehkamäki, Hanna, Noppel, Madis, Blomqvist, Johanna, Kulmala, Markku

“…We have calculated the thermochemical parameters for the reactions H2SO4 + H2O ↔ H2SO4·H2O and H2SO4 + NH3 ↔ H2SO4·NH3 using the B3LYP and PW91 functionals,…”
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Significance of Ammonia in Growth of Atmospheric Nanoclusters by Torpo, Leena, Kurtén, Theo, Vehkamäki, Hanna, Laasonen, Kari, Sundberg, Markku R, Kulmala, Markku

“…We apply accurate quantum chemistry methods to study the thermochemistry of molecular clusters containing ammonia, water, and sulfuric acid and investigate…”
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On the Existence of α-Agostic Bonds:  Bonding Analyses of Titanium Alkyl Complexes by Vidal, Isaac, Melchor, Santiago, Alkorta, Ibón, Elguero, José, Sundberg, Markku R, Dobado, José A

“…The main characteristics of the so-called “agostic bonding” in titanium complexes were computationally investigated in terms of diverse analyses, including the…”
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Chemical Bonding in Hypervalent Molecules Revised. Application of the Atoms in Molecules Theory to Y3 X and Y3 XZ (Y = H or CH3; X = N, P or As; Z = O or S) Compounds by Dobado, J. A, Martínez-García, Henar, Molina, Sundberg, Markku R

“…Atoms in Molecules Theory has been applied to analyze bonding properties, in potentially hypervalent pnicogen (N, P or As)−chalcogen(O or S) bonds within the…”
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Chemical structures from the analysis of domain-averaged fermi holes. Nature of the MnMn bond in bis(pentacarbonylmanganese) by Ponec, Robert, Yuzhakov, Gleb, Sundberg, Markku R.

“…Because of conflicting and contradictory classification based on traditional AIM characteristics, the nature of the MnMn bond has been and still is the…”
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Synthesis and X-ray structural characterization of sterically hindered bis(3,5-di-tert-butylsalicylaldiminato)Cu(II) complexes by Ahmad, Jahir Uddin, Räisänen, Minna T., Nieger, Martin, Sundberg, Markku R., Figiel, Pawel J., Leskelä, Markku, Repo, Timo

“…High yield synthesis and characterization of bis(3,5-di-tert-butylsalicylaldiminato)Cu(II) complexes are reported. X-ray structural determination of the…”
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Aurophilicity−Coordination Interplay in the Design of Cyano-Bridged Nickel(II)−Gold(I) Bimetallic Assemblies:  Structural and Computational Studies of the Gold(I)−Gold(I) Interactions by Colacio, Enrique, Lloret, Francesc, Kivekäs, Raikko, Suárez-Varela, José, Sundberg, Markku R, Uggla, Rolf

“…Two polymorphic cyano-bridged Au(I)−Ni(II) bimetallic complexes of formulas [Ni(en)2Au(CN)2][Au(CN)2] (1) and [Ni(en)2{Au(CN)2}2] (2) have been prepared from…”
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Chemical Bonding in Hypervalent Molecules Revised. 2. † Application of the Atoms in Molecules Theory to Y2XZ and Y2XZ2 (Y = H, F, CH3; X = O, S, Se; Z = O, S) Compounds by Dobado, J. A, Martínez-García, Henar, Molina, Sundberg, Markku R

“…The atoms in molecules theory has been applied to analyze bonding properties in potentially hypervalent structures with chalcogen (O, S, or Se)−chalcogen (O or…”
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Copper(II) salicylideneglycinate complexes as potential antimicrobial agents by Valent, Aladár, Melnı́k, Milan, Hudecová, Daniela, Dudová, Barbora, Kivekäs, Raikko, Sundberg, Markku R

“…The reaction of an ethanolic solutions of N-salicylideneglycinatoaquacopper(II) hemihydrate with urea, pyridine, 2,4-dimethylpyridine, 3,5-dimethylpyridine,…”
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Nature of Chemistry in the National Frame Curricula for Upper Secondary Education in Finland, Norway and Sweden by Vesterinen, Veli-Matti, Aksela, Maija, Sundberg, Markku R.

“…The aim of this study was to discover how current chemistry syllabi in the frame curricula for upper secondary education in three Nordic countries (Finland,…”
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Preparation, Structure, Spectral, and Magnetic Properties of Copper(II) Halogenonicotinates: Crystal and Molecular Structure of Tetrakis(μ-2-chloronicotinato-O,O′)-diaquadicopper(II) by Moncol, Jan, Korabik, Maria, Segl'a, Peter, Koman, Marian, Mikloš, Dušan, Jašková, Jana, Glowiak, Tadeusz, Melník, Milan, Mrozinski, Jerzy, Sundberg, Markku R.

“…The characterization of the complexes [Cu2(2‐Clnic)4(H2O)2] (1), [Cu(2,6‐Cl2nic)2(H2O)2] (2) and [Cu(5‐Brnic)2(H2O)2]n (3) (where 2‐Clnic = 2‐chloronicotinate,…”
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Multiple Bonding in Four-Coordinated Titanium(IV) Compounds by Dobado, J. A, Molina, Uggla, Rolf, Sundberg, Markku R

“…Theoretical description (MP2/6-311G* and B3LYP/6-311G*) is presented for hypovalent titanium alkoxide model compounds showing linear ∠Ti−O−C angles. This…”
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Comparison of the structural parameters in copper(II) acetate-type dimers containing distorted square pyramidal CuO4O and CuO4N chromophores by Sundberg, Markku R., Uggla, Rolf, Melník, Milan

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Effect of hydrogen bonding on the coordination: Part 2. Semi-coordination in trans-di(salicylato)bis(1,3-diaminopropane- N, N’)copper(II) by Sundberg, Markku R, Kivekäs, Raikko, Huovilainen, Pertti, Uggla, Rolf

“…The crystal and molecular structure of trans-di( ortho-hydroxobenzoato -O)bis(1,3-diaminopropane- N, N′)copper(II) [ ortho-hydroxobenzoate=salicylate…”
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Effect of substitution on packing in trans-di(Z-chlorobenzoato- O)-di(1,3-diaminopropane- N, N′)nickel( II) ( Z = 2, 3 or 4) complexes by Sundberg, Markku R.

“…The structures of trans-di(Z-chlorobenzoato- O)bis((1,3-diaminopropane- N, N′)nickel( II) (where Z = 2, 3 or 4) were determined by single-crystal X-ray…”
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Correlation of the 31P NMR Chemical Shift with the Position of Bond Critical Points in Some Phosphorothionates by Kuivalainen, Tuula, El-Bahraoui, Jaouad, Uggla, Rolf, Kostiainen, Risto, Sundberg, Markku R

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Intermolecular Interactions in p-Chlorobenzoic Acid Dimers by Sundholm, Dage, Sundberg, Markku R, Uggla, Rolf

“…The molecular structure of the parallel orientation of the p-chlorobenzoic acid dimer has been studied at the second-order Møller−Plesset level using…”
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