Michal Straka's Publications List

Origin of the conformational modulation of the 13C NMR chemical shift of methoxy groups in aromatic natural compounds.

2013-03-28T08:59:28Z

The interpretation of nuclear magnetic resonance (NMR) parameters is essential to understanding experimental observations at the molecular and supramolecular levels and to designing new and more efficient molecular probes. In many aromatic natural compounds, unusual (13)C NMR chemical shifts have been reported for out-of-plane methoxy groups bonded to the aromatic ring (~62 ppm as compared to the ...

Jaromír Toušek, Michal Straka, Vladimír Sklenář, Radek Marek (2013) J Phys Chem A 117: 3 661-669

Detection of mercury-TpT dinucleotide binding by Raman spectra: a computational study.

2013-03-28T09:00:17Z

The Hg(2+) ion stabilizes the thymine-thymine mismatched base pair and provides new ways of creating various DNA structures. Recently, such T-Hg-T binding was detected by the Raman spectroscopy. In this work, detailed differences in vibrational frequencies and Raman intensity patterns in the free TpT dinucleotide and its metal-mediated complex (TpT·Hg)(2) are interpreted on the basis of quantum c...

Ladislav Benda, Michal Straka, Vladimír Sychrovský, Petr Bouř, Yoshiyuki Tanaka (2012) J Phys Chem A 116: 32 8313-8320

Exploring new 129Xe chemical shift ranges in HXeY compounds: hydrogen more relativistic than xenon.

2013-03-28T09:00:17Z

Among rare gases, xenon features an unusually broad nuclear magnetic resonance (NMR) chemical shift range in its compounds and as a non-bonded Xe atom introduced into different environments. In this work we show that (129)Xe NMR chemical shifts in the recently prepared, matrix-isolated xenon compounds appear in new, so far unexplored (129)Xe chemical shift ranges. State-of-the-art theoretical pred...

Perttu Lantto, Stanislav Standara, Sebastian Riedel, Juha Vaara, Michal Straka (2012) Phys Chem Chem Phys 14: 31 10944-10952

Correlating the 31P NMR chemical shielding tensor and the 2J(P,C) spin-spin coupling constants with torsion angles ζ and α in the backbone of nucleic acids.

2013-03-28T09:02:15Z

Determination of nucleic acid (NA) structure with NMR spectroscopy is limited by the lack of restraints on conformation of NA phosphate. In this work, the (31)P chemical shielding tensor, the Γ(P,C5'H5'1) and Γ(P,C5'H5'2) cross-correlated relaxation rates, and the (2)J(P,C3'), (2)J(P,C5'), and (3)J(P,C4') coupling constants were calculated in dependence on NA backbone torsion angles ζ and α. W...

Ladislav Benda, Zuzana Sochorová Vokáčová, Michal Straka, Vladimír Sychrovský (2012) J Phys Chem B 116: 12 3823-3833

Interpretation of substituent effects on 13C and 15N NMR chemical shifts in 6-substituted purines.

2013-03-28T09:05:07Z

A range of purine derivatives modified at position 6 of the basic purine skeleton exhibit a variety of biological activities. Several derivatives are used or tested nowadays for pharmacological treatments. The present work aims to analyze the effects of substituents on the electron distribution in the purine core as reflected by NMR chemical shifts. We collected a comprehensive set of experimental...

Stanislav Standara, Kateřina Bouzková, Michal Straka, Zuzana Zacharová, Michal Hocek, Jaromír Marek, Radek Marek (2011) Phys Chem Chem Phys 13: 35 15854-15864

On the role of mercury in the non-covalent stabilisation of consecutive U-Hg(II)-U metal-mediated nucleic acid base pairs: metallophilic attraction enters the world of nucleic acids.

2011-06-09T11:46:08Z

Metal atoms with a closed-shell electronic structure and positive charge as for example the Au(I), Pt(II), Ag(I), Tl(I) or Hg(II) atoms do not in some compounds repel each other due to the so-called metallophilic attraction (P. Pyykkö, Chem. Rev., 1997, 97, 597-636). Here we highlight the role of the Hg(II)Hg(II) metallophilic attraction between the consecutive metal-mediated mismatched base pair...

Ladislav Benda, Michal Straka, Yoshiyuki Tanaka, Vladimír Sychrovský (2011) Phys Chem Chem Phys 13: 1 100-103

Simulations of 129Xe NMR chemical shift of atomic Xe dissolved in liquid benzene

2013-03-28T08:46:12Z

S Standara, P Kulhánek, P Bouř, R Marek, J Horníček, M Straka (2011) Theoretical Chemistry Accounts 129: 677-684

Assignment of the He@C-84 isomers in experimental NMR spectra using density functional calculations

2011-06-09T11:44:18Z

The He-3 chemical shifts were calculated for He-n@C-84 (n = 1, 2) fullerenes to obtain characteristic NMR patterns for distinguishing their isomers in a mixture. The density functional methods were calibrated on experimental data. Accuracy within 1 ppm could be reached without further fitting of individual shifts. Such precision allows for a semi-quantitative assignment of He-3 NMR spectra. Additi...

P Stepanek, P Bour, M Straka (2010) Chemical Physics Letters ://000283803000011 500: 1-3 54-58

Understanding the NMR chemical shifts for 6-halopurines : role of structure, solvent and relativistic effects

2011-06-09T11:44:18Z

A prototypical study of NMR chemical shifts in biologically relevant heteroaromatic compounds containing a heavy halogen atom is presented for two isomers of halogen-substituted purines. Complete sets of H-1-, C-13-and N-15-NMR chemical shifts are determined experimentally in solution. Experimental results are complemented by quantum-chemical calculations that provide understanding of the trends i...

S Standara, K Malinakova, R Marek, J Marek, M Hocek, J Vaara, M Straka (2010) Physical Chemistry Chemical Physics ://000277359300028 12: 19 5126-5139

Formation and structure of the potassium complex of valinomycin in solution studied by Raman optical activity spectroscopy

2011-06-09T11:44:17Z

The formation and structure of the potassium complex with valinomycin in solution were studied by means of Raman and Raman optical activity (ROA) spectroscopy. The complexation caused significant spectral changes, particularly in the region 1200-1400 cm(-1). The experimental spectra were interpreted using first principles computations. A complete computational conformational search combined with t...

S Yamamoto, M Straka, H Watarai, P Bour (2010) Physical Chemistry Chemical Physics ://000281613300049 12: 36 11021-11032

Disulfide Chromophore and Its Optical Activity

2011-06-09T11:44:18Z

The compounds I-IV derived from alpha-D-cyclodextrin moiety by bridging and/or interconnecting with various patterns of disulfide bonds were chosen as models for the spectroscopic study of conformation of the disulfide bridge. The energy gap between the disulfide and cyclodextrin's electronic transitions allows us to investigate absorption and electronic circular dichroism spectra without disturbi...

P Malon, L Bednarova, M Straka, L Krejci, L Kumprecht, T Kraus, M Kubanova, V Baumruk (2010) Chirality ://000283779400009 22: 1E E47-E55

Formulations of the closed-shell interactions in endohedral systems

2011-06-09T11:44:17Z

An attempt is made to express the interaction energy in an endohedral A@B system starting from a one-center (r(<))(l)/(r(>))(l+1) expansion. Electrostatic, induction, and dispersion contributions are obtained from Rayleigh-Schrodinger perturbation theory. New electric polarizabilities with r(-l-1) radial integrals are calculated for l = 0, 1 and 2 for the outer system B. For a 'breakable' B, they ...

C Wang, M Straka, P Pyykko (2010) Physical Chemistry Chemical Physics ://000278364600029 12: 23 6187-6203

Characteristic Spin-Orbit Induced H-1(CH2) Chemical Shifts upon Deprotonation of Group 9 Polyamine Aqua and Alcohol Complexes

2011-06-09T11:44:18Z

The recently observed nonintuitive pH dependence of methylene H-1 chemical shifts in cobalt(Ill) polyamine complexes upon deprotonation of coordinated aqua or (poly)alcohol coligands (J. Am. Chem. Soc. 2004, 126, 6728) was attributed to differential spin-orbit effects on the H-1 shifts transmitted over three bonds from the cobalt low-spin d(6) center. These remarkably large spin-orbit effects due ...

M Hyvarinen, J Vaara, A Goldammer, B Kutzky, K Hegetschweiler, M Kaupp, M Straka (2009) Journal of the American Chemical Society ://000269379400052 131: 33 11909-11918

Toward calculations of the Xe-129 chemical shift in Xe@C-60 at experimental conditions : Relativity, correlation, and dynamics

2011-06-09T11:44:18Z

We calculate the Xe-129 chemical shift in endohedral Xe@C-60 with systematic inclusion of the contributing physical effects to model the real experimental conditions. These are relativistic effects, electron correlation, the temperature-dependent dynamics, and solvent effects. The ultimate task is to obtain the right result for the right reason and to develop a physically justified methodological ...

M Straka, P Lantto, J Vaara (2008) Journal of Physical Chemistry A ://000254209400021 112: 12 2658-2668

RNA packaging motor : From structure to quantum mechanical modelling and sequential-stochastic mechanism

2011-06-09T11:44:17Z

The bacteriophages of the Cystoviridae family package their single stranded RNA genomic precursors into empty capsid (procapsids) using a hexameric packaging ATPase motor (P4). This molecular motor shares sequence and structural similarity with RecA-like hexameric helicases. A concerted structural, mutational and kinetic analysis helped to define the mechanical reaction coordinate, i.e. the confor...

J Telenius, A E Wallin, M Straka, H B Zhang, E J Mancini, R Tuma (2008) Computational and Mathematical Methods in Medicine ://000258559200018 9: 3-4 351-369

Dynamics and magnetic resonance properties of Sc3C2@C-80 and its monoanion

2011-06-09T11:44:17Z

We report density functional theory (DFT) studies on the endohedral scandium carbide fullerene Sc3C2@C-80 and its monoanion [Sc3C2@C-80](-). The system consisting of a Sc3C2 moiety inside the I-h C-80 fullerene has been studied by using first principles molecular dynamics simulations at the DFT level. On the picosecond time scale, the triangle defined by the scandium atoms is seen to jump between ...

S Taubert, M Straka, T O Pennanen, D Sundholm, J Vaara (2008) Physical Chemistry Chemical Physics ://000261741900012 10: 47 7158-7168

Theoretical mapping of new L-(N+)-L family of species with donor-acceptor bonding between N+ and ligand L

2011-06-09T11:44:18Z

We perform a computational mapping study of a family of new inorganic species, based on idea of donor-acceptor type bonding between N+ and a ligand L with a terminal electron lone pair. The nitrogen ion is seen as being in an atomic D-1 state, with empty 2p acceptor orbitals [I.S.K. Kerkines., A. Papakondylis, A. Mavridis, J. Phys. Chem. A, 2002, 106, 4435]. We consider a series of small ligands, ...

S Riedel, M Straka, P Pyykko (2008) Journal of Molecular Structure-Theochem ://000257900900019 860: 1-3 128-136

A London-type formula for the dispersion interactions of endohedral A@B systems

2011-06-09T11:44:18Z

A London-type formula is derived for endohedral systems. It involves the static dipole polarisability, alpha(1)(A) of the inner system, A, and a new type of dipole polarisability, alpha(-2)(B) with an r(-2) radial operator, for the outer system, B. The new formula has no explicit dependence on the radius, R, of B. The predicted interaction energies are compared against MP2 supermolecular calculati...

P Pyykko, C Wang, M Straka, J Vaara (2007) Physical Chemistry Chemical Physics ://000247104300015 9: 23 2954-2958

Nuclear magnetic resonance parameters of atomic xenon dissolved in Gay-Berne model liquid crystal

2011-06-09T11:44:18Z

We present constant-pressure Monte Carlo simulations of nuclear magnetic resonance (NMR) spectral parameters, nuclear magnetic shielding relative to the free atom as well as nuclear quadrupole coupling, for atomic xenon dissolved in a model thermotropic liquid crystal. The solvent is described by Gay-Berne (GB) molecules with parametrization kappa=4.4, kappa(')=20.0, and mu=nu=1. The reduced press...

J Lintuvuori, M Straka, J Vaara (2007) Physical Review E ://000245324300057 75: 3

Theoretical predictions of nuclear magnetic resonance parameters in a novel organo-xenon species : Chemical shifts and nuclear quadrupole couplings in HXeCCH

2011-06-09T11:44:18Z

We calibrate the methodology for the calculation of nuclear magnetic resonance (NMR) properties in novel organo-xenon compounds. The available state-of-the-art quantum-chemical approaches are combined and applied to the HXeCCH molecule as the model system. The studied properties are Xe-129, H-1, and C-13 chemical shifts and shielding anisotropies, as well as Xe-131 and H-2 nuclear quadrupole coupl...

M Straka, P Lantto, M Rasanen, J Vaara (2007) Journal of Chemical Physics ://000251908500022 127: 23

Computational study of bonding trends in the metalloactinyl series EThM and MThM ' (E = N-, O, F+; M, M ' = Ir-, Pt, Au+)

2011-06-09T11:44:18Z

The title systems, including EThE', are treated at DFT level using a B3LYP functional and small-core quasirelativistic pseudopotentials. Most of the studied systems are bent, like their isoelectronic ThO2, analogue, except for some anionic systems containing Ir. The bond lengths vary considerably and can lie above or below the sum of triple-bond covalent radii. Among the studied systems, the iridi...

P Hrobarik, M Straka, P Pyykko (2006) Chemical Physics Letters ://000242008800002 431: 1-3 6-12

Density functional calculations of He-3 chemical shift in endohedral helium fullerenes : Neutral, anionic, and di-helium species

2011-06-09T11:44:17Z

We report density functional calculations of He-3 nuclear magnetic resonance chemical shifts in a series of experimentally known endohedral helium fullerenes, He-n@C-m(q) (n = 1, 2; m = 60, 70, 76, 78; q = 0, 6-), including for the first time anionic and di-helium species. Despite the lack of dispersion in the density functional model, the results are in promising agreement with experiment. Densit...

M Straka, J Vaara (2006) Journal of Physical Chemistry A ://000241729200035 110: 44 12338-12341

Understanding structure and bonding in early actinide 6d(0)5f(0) MX6q (M = Th-Np; X = H, F) complexes in comparison with their transition metal 5d(0) analogues

2011-06-09T11:44:18Z

The relationship between structure and bonding in actinide 6d(0)5f(0) MX6q complexes (M = Th, Pa, U, Np; X = H, F; q = -2,-1, 0, +1) has been studied, based on density functional calculations with accurate relativistic actinide pseudopotentials. The detailed comparison of these prototype systems with their 5d(0) transition metal analogues (M = Hf, Ta, W, Re) reveals in detail how the 5f orbitals m...

M Straka, P Hrobarik, M Kaupp (2005) Journal of the American Chemical Society ://000227308100043 127: 8 2591-2599

Calculation of F-19 NMR chemical shifts in uranium complexes using density functional theory and pseudopotentials

2011-06-09T11:44:18Z

The F-19 NMR nuclear shieldings of fluoride ligands in uranium complexes UFnCl6-n (n = 1-6) have been studied quantum chemically, using different exchange-correlation functionals and a relativistic small-core pseudopotential on uranium. In contrast to a recent study [G. Schreckenbach, S.W. Wolff, T. Ziegler, J. Phys. Chem. A 104 (2000) 8244] we find that pseudopotential methods are well suited for...

M Straka, M Kaupp (2005) Chemical Physics ://000227514600007 311: 1-2 45-56

Understanding solvent effects on hyperfine coupling constants of cyclohexadienyl radicals

2011-06-09T11:44:18Z

Quantum chemical calculations have been carried out to understand better solvent effects on the isotropic muon and proton hyperfine coupling constants in the C(6)H(6)Mu center dot radical. Both polarizable continuum solvent models and explicit inclusion of water molecules into supermolecular complexes were used. Changes in the hyperfine couplings of in- plane hydrogen atoms are very small and diff...

M Straka, M Kaupp, E Roduner (2005) Theoretical Chemistry Accounts ://000232500500010 114: 4-5 318-326

A heterotopically chelated low-valent lead amide

2011-06-09T11:44:18Z

The solid-state structure and NMR parameters of the heavier carbene analogue [Pb{Ph2PC(H)Py}-{N(SiMe3)(2)}] (1), obtained in the reaction of the phosphane Ph2P(CH2Py) with [Pb{N(SiMe3)(2)}(2)] are discussed.

A Murso, M Straka, M Kaupp, R Bertermann, D Stalke (2005) Organometallics ://000230145400031 24: 14 3576-3578

Linear HThThH : A candidate for a Th-Th triple bond

2011-06-09T11:44:17Z

M Straka, P Pyykko (2005) Journal of the American Chemical Society ://000232170800005 127: 38 13090-13091

Can weakly coordinating anions stabilize mercury in its oxidation state plus IV?

2011-06-09T11:44:18Z

While the thermochemical stability of gas-phase HgF4 against F-2 elimination was predicted by accurate quantum chemical calculations more than a decade ago, experimental verification of "truly transition-metal" mercury(IV) chemistry is still lacking. This work uses detailed density functional calculations to explore alternative species that might provide access to condensed-phase Hg-IV chemistry. ...

S Riedel, M Straka, M Kaupp (2005) Chemistry-a European Journal ://000228757000014 11: 9 2743-2755

Validation of density functional methods for computing structures and energies of mercury(IV) complexes

2011-06-09T11:44:18Z

While quantum chemical predictions have strongly suggested a decade ago the existence of mercury in its oxidation state +IV, no experimental evidence has been found yet. To enable the search for alternative targets and preparation routes by quantum chemical methods, the present work has validated density functional methods against accurate CCSD(T) results for structures, reaction energies and acti...

S Riedel, M Straka, M Kaupp (2004) Physical Chemistry Chemical Physics ://000220663800006 6: 6 1122-1127

Spin-orbit-induced anomalous pH-dependence in H-1 NMR spectra of Co-III amine complexes : A diagnostic tool for structure elucidation

2011-06-09T11:44:18Z

The pH-dependent H-1 NMR characteristics of a series of Co-III-(polyamin)-aqua and Co-III-(polyamin)-(polyalcohol) complexes, [Co(tach)(ino-kappa(3)-O-1,O-3,O-5)](3+) (1(3+)), [Co(tach)(ino-K-3-O-1,O-2,O-6)](3+) (2(3+)), [Co(tach)(taci-kappa-N-1-kappa(2)-O-2,O-6)](3+) (3(3+)), [Co(ditame)(H2O)](3+) (4(3+)), and [Co(tren)(H2O)(2)](3+) (5(3+)), were studied in D2O by means of titration experiments (...

K Hegetschweiler, D Kuppert, J Huppert, M Straka, M Kaupp (2004) Journal of the American Chemical Society ://000221671400053 126: 21 6728-6738

One metal and forty nitrogens. Ab initio predictions for possible new high-energy pentazolides

2011-06-09T11:44:17Z

High-energy nitrogen-rich pentazolides of groups 6 and 13-16 are studied theoretically. Many of them have experimentally known azide analogues. Our highest nitrogen-to-element ratio of 40:1 is achieved in the systems [M(N-5)(8)](2-) (M = Cr, Mo, W). The thermodynamic and kinetic stability of the studied systems grows with the negative charge on the system and is highest for tetra-pentazolides and ...

M Straka, P Pyykko (2003) Inorganic Chemistry ://000187162900016 42: 25 8241-8249

Why are hexavalent uranium cyanides rare while U-F and U-O bonds are common and short?

2011-06-09T11:44:18Z

Relativistic small-core pseudopotential B3LYP and CCSD(T) calculations and frozen-core PW91-PW91 studies are reported for the series UF4X2 (X = H, F, Cl, CN, NC, NCO, OCN, NCS and SCN). The bonding in UF6 is analyzed and found to have some multiple-bond character, approaching at a theoretical limit a bond order of 1.5. In addition to these sigma and pi orbital interactions, the electrostatic attra...

M Straka, M Patzschke, P Pyykko (2003) Theoretical Chemistry Accounts ://000185020900006 109: 6 332-340

HgH4 and HgH6 : further candidates for high-valent mercury compounds

2011-06-09T11:44:18Z

Mercury tetrahydride (D-4h) is calculated to have similar bond lengths and vibrational frequencies as the already known HgH2 and to lie energetically 200 kJ mol(-1) above HgH2 + H-2, in a local well, about 40 kJ mol(-1) below a transition state.

P Pyykko, M Straka, M Patzschke (2002) Chemical Communications ://000177492600036 : 16 1728-1729

N-6 ring as a planar hexagonal ligand in novel M(eta(6)-N-6) species

2011-06-09T11:44:18Z

The possibility of stabilizing the N-6 species as a planar hexagonal ring in M(eta(6)-N-6) (M = Ti, Zr, Hf, Th) systems was studied theoretically. The M(eta(6)-N-6) systems were found to have minima at C-60 geometry, which corresponds to an eta(6) complex of a metal with planar N-6 ring, They lie approximately 70-130 kcal/mol above the energy of a metal atom and three N-2 molecules and substantial...

M Straka (2002) Chemical Physics Letters ://000176365900026 358: 5-6 531-536

Electron structure of polysilanes. Are these polymers one-dimensional systems?

2011-06-09T11:44:18Z

Electron structures of polysilane, 1-methyl polysilane, 1,1-dimethyl polysilane, 1-phenyl polysilane, 1,1-diphenyl polysilane, and 1-methyl 1-phenyl polysilane in solid state were calculated using the cyclic cluster orbital method (CCO), based on a Hartree-Fock approach using a quasirelativistic INDO Hamiltonian applied to cyclic clusters. Effect of the redistribution of electron density on the si...

P Pelikan, M Kosuth, S Biskupic, J Noga, M Straka, A Zajac, P Banacky (2001) International Journal of Quantum Chemistry ://000169781400002 84: 2 157-168

Magnetic-shielding calculations on Al-4(2-) and Analogues. A new family of aromatic molecules?

2011-06-09T11:44:18Z

The molecular structures, the nuclear magnetic shieldings, and the aromatic ring-current shieldings (ARCS) have been calculated for Al-4(2-), Al4Li-, and Al4Cu- at the Hartree-Fock (HF) level, the second-order Moller-Plesset (MP2) level, the coupled-cluster singles and doubles (CCSD) level, and the coupled-cluster singles and doubles level augmented by a perturbative correction for triple excitati...

J Juselius, M Straka, D Sundholm (2001) Journal of Physical Chemistry A ://000172020100018 105: 43 9939-9944

Ab initio study of bonding trends for f(0) actinide oxyfluoride species

2011-06-09T11:44:18Z

Fully relativistic, four-component Dirac-Fock calculations and quasirelativistic pseudopotential calculations at different ab initio levels are used to study the bonding trends among the naked, triatomic [OAnO](q+) groups or the oxyfluorides [AnO(n)F(m)](q) with f(0) configurations. The triatomic f(0) series is suggested to range from the bent ThO2 via the linear OPaO+ to at least NPO23+, a possib...

M Straka, K G Dyall, P Pyykko (2001) Theoretical Chemistry Accounts ://000172508100002 106: 6 393-403

Could uranium(XII)hexoxide, UO6 (O-h) exist?

2011-06-09T11:44:18Z

The formally dodecavalent, octahedral (UO6)-O-XII is found to be a local energy minimum at Several theoretical levels, including quasirelativistic single-reference (HF, B3LYP, MP2 and CCSD(T)) and multireference CI approaches. The fully relativistic, single-configuration Dirac-Fock (DF) approach gives similar U-O bond lengths but has one imaginary frequency. In this hypothetical compound the large...

P Pyykko, N Runeberg, M Straka, K G Dyall (2000) Chemical Physics Letters ://000089836500016 328: 4-6 415-419

Ab initio studies of the dimers (HgH2)(2) and (HgMe2)(2). Metallophilic attraction and the van der Waals radii of mercury

2011-06-09T11:44:18Z

The title compounds are used to determine, for the first time, the energy of the 'metallophilic' attraction between two Hg(ii) compounds. The dispersion and electrostatic multipole components to this attraction are analyzed. The present purely theoretical molecular data suggest a mercury(ii) van der Waals radius of 175(7) pm.

P Pyykko, M Straka (2000) Physical Chemistry Chemical Physics ://000087236600004 2: 11 2489-2493

The structure and properties of graphite monofluoride using the three-dimensional cyclic cluster approach

2011-06-09T11:44:18Z

In this paper, we present the theoretical study of the crystal and electron structure of an intercalated compound of graphite -the graphite monofluoride {CF}(n). The latter is widely used as a lubricant under extremely high temperatures and high vacuum, and as a successful cathodic depolarizer in batteries with high energy density. The layered structure of the graphite monofluoride has been confir...

A Zajac, P Pelikan, J Minar, J Noga, M Straka, P Banacky, S Biskupic (2000) Journal of Solid State Chemistry ://000085978100007 150: 2 286-293

Calculations on indium and thallium cyclopentadienyls. Metal-metal interactions and possible new species

2011-06-09T11:44:18Z

The possibility of an attractive interaction between two closed-shell molecules containing In(I) or Tl(I) was studied using relativistic pseudopotentials and correlated ab initio methods ranging from MP2 to CCSD(T). The results for the simple test system (TlH)(2) qualitatively agree with earlier ones by Schwerdtfeger (Inorg. Chem., 1991, 30, 1660). The calculated dimerization energy is -20 kJ mol(...

P Pyykko, M Straka, T Tamm (1999) Physical Chemistry Chemical Physics ://000081765300008 1: 15 3441-3444