The papers of P. Pyykkö on possible new species:
-------------------------------------------------
[40] P. Pyykkö and J.P. Desclaux: Dirac-Fock one-centre calculations
show (114)H_4 to resemble PbH_4, Nature 266, 336-337 (1977).
[43] P. Pyykkö and J.P. Desclaux: Dirac-Fock one centre calculations.
The model systems TiH_4, ZrH_4, HfH_4 and (104)H_4, Chem. Phys.
Letters 50, 503-507 (1977).
[46] P. Pyykkö and J.P. Desclaux: Dirac-Fock one-centre calculations. VI.
The tetrahedral and octahedral model systems CeH_4, ThH_4, CrH_6,
MoH_6, WH_6, UH_6 and (106)H_6, Chem. Phys. 34, 261-280 (1978).
P. Pyykkö and J.P. Desclaux: Dirac-Fock one-centre expansion calculations
on the molecular model systems ThH_4 and UH_6, Proc. 3rd Internat. Conf.
on the Electronic Str. of the Actinides (1978), J. Physique 40, C4-222 -
C4-223 (1979).
P. Pyykkö: Is the lanthanoid contraction a relativistic or shell-structure
effect?, EUCHEM Conf. on the Chem. of the Rare Earths, Helsinki (1978), 31-33.
[50] P. Pyykkö: Dirac-Fock one-centre calculations. Part 7. The divalent
systems MH(+) and MH_2 (M = Be, Mg, Ca, Sr, Ba, Ra, Zn, Cd, Hg, Yb and No),
J. Chem.Soc., Faraday Trans. II 75, 1256-1276 (1979).
[51] P. Pyykkö and J.P. Desclaux: Relativity and the periodic system
of elements, Accounts of Chemical Research 12, 276- 281 (1979).
[53] P. Pyykkö: Dirac-Fock one-centre calculations. Part 8. The ^1\Sigma
States of ScH, YH, LaH, AcH, TmH, LuH and LrH, Phys. Scripta 20, 647-651 (1979).
[55] M. Hotokka and P. Pyykkö: A comparative study of the bonding in
Ti(CH_3)_4 and the model system TiH_4, J. Organomet. Chem. 174, 289-295
(1979).
[85] M. Hotokka, T. Kindstedt, P. Pyykkö and B.O. Roos: On bonding in
transition-metal helide ions, Mol. Phys. 52, 23-32 (1984).
[115] P. Pyykkö: Ab initio study of bonding trends among the 14-electron
diatomic systems: from B_2(4-) to F_2(4+), Mol. Phys. 67, 871-878 (1989).
[116] P.Pyykkö: Ab initio study of bonding trends among the 22-electron A=B=A
systems: evidence for O=O=O(2+), Chem. Phys. Letters 156, 337-340 (1989).
[117] M. Hotokka and P. Pyykkö: An ab initio study of bonding trends in the
series BO_3(3-), CO_3(2-), NO_3(-) and O_4(D_{3h}), Chem. Phys.
Letters 157, 415-418 (1989).
[118] P. Pyykkö and Y.-F. Zhao: Ab initio study of bonding trends. 4.
The 22-electron A=B=C series: Possible new anions down to NCB(4-),
possible new cations up to FNF(3+), J. Phys. Chem. 94, 7753-7759 (1990).
[119] P. Pyykkö: Ab initio study of bonding trends among the sulphur-containig
16-valence-electron A=B=C species: SBO(-), SBS(-), SNO(+) and SXNe(n+),
Chem. Phys. Letters 162, 349-354 (1989).
[120] P. Pyykkö and Y.-F. Zhao: Ab initio study of bonding trends. 6.
The X=Y and X=Y=Z species containing phosphorus, Mol. Phys. 70,
701-714 (1990).
[124] P. Pyykkö: Ab initio predictions for new chemical species,
Phys. Scripta. T33, 52-53 (1990).
[125] P. Pyykkö: Calculated properties of PS_2(+) and PS_3(-),
Chem. Comm. 933-935 (1990).
[126] P. Pyykkö and N. Runeberg: Ab initio studies of bonding trends. Part 8.
The 26-electron A=B-C=D(n+) and the 30-electron A=B=C=D(n+)
systems, J. Mol. Struct. (Theochem) 234, 269-277 (1991).
[127] P. Pyykkö and N. Runeberg: Ab initio studies of bonding trends. Part 9.
The dicyanamide - carbon suboxide - dicyanoether - cyanogen azide isoelectronic
series A=B=C=D=E, J. Mol. Struct. (Theochem) 234, 279-290 (1991).
[130] P. Pyykkö and Y.-F. Zhao: Relativistic pseudopotential calculation of
bonding trends in XAu_n(m+) clusters (X = B-N, Al-S; n = 4-6),
Chem. Phys. Letters 177, 103-106 (1991).
[134] P. Pyykkö and N. Runeberg: Calculated properties of OSCN$^-$ and
related species, Chem. Comm. 547-548 (1991).
[142] J. Li and P. Pyykkö: Structure of E(AuPH_3)_4(+), E=N, P, As:
T_d or C_{4v} ?, Inorg. Chem. 32, 2630-2634 (1993).
[146] P. Pyykkö, J. Li and N. Runeberg: Quasirelativistic pseudopotential
study of species isoelectronic to uranyl and the equatorial coordination of
uranyl, J. Phys. Chem. 98, 4809-4813 (1994).
[148] P. Pyykkö and N. Runeberg: Calculated properties of the 'empty'
[AuPH_3]_4(2+) and related systems. R\^ole of covalent and correlation
contributions, Chem. Comm. 1812-1813 (1993).
[152] P. Pyykkö: Predicted chemical bonds between rare gases and Au(+),
J. Am. Chem. Soc. 117, 2067-2070 (1995).
[153] T.M. Greene, W. Brown, L. Andrews, A.J. Downs, G.V. Chertihin,
N. Runeberg and P. Pyykkö: Matrix infrared spectroscopic and ab initio studies
of ZnH_2, CdH_2 and related metal hydride species, J.Phys. Chem. 99,
7925-7934 (1995).
[155] P. Pyykkö, K. Angermaier, B. Assmann and H. Schmidbaur: Calculated
structures of SAu_3(+) and S(AuPH_3)_3(+), Chem. Comm. 1889-1890 (1995).
[157] N. Runeberg, M. Seth and P. Pyykkö: Calculated properties of XeH_2,
Chem. Phys. Letters 246, 239-244 (1995).
[159] E. Eliav, U. Kaldor, Y. Ishikawa and P. Pyykkö: Element 118: The first
rare gas with an electron affinity, Phys. Rev. Lett. 77, 5350-5352 (1996).
[161] N. Runeberg and P. Pyykkö:
Relativistic pseudopotential calculations on Xe_2, RnXe and Rn_2:
The van der Waals properties of radon, Int. J. Quantum Chem. 66, 131-140 (1998).
[165] P. Pyykkö, W. Schneider, A. Bauer, A. Bayler and H. Schmidbaur:
An ab initio study of the aggregation of LAuX molecules and
[LAuL](+)[XAuX](-) ions, Chem. Comm. 1111-1112 (1997).
[169] P. Pyykk\"o and T. Tamm:
Calculated structures of MO_2(2+), MN_2, and MP_2 (M=Mo, W),
J. Phys. Chem. A 101, 8107-8114 (1997).
[170] M. Barysz and P. Pyykk\"o, Strong chemical bonds to gold.
High-level correlated relativistic results
for diatomic AuBe(+), AuC(+), AuMg(+), and AuSi(+),
Chem. Phys. Letters 285, 398-403 (1998).
[174] D. Schröder, H. Schwarz, J. Hru\v{s}\'ak and P. Pyykkö:
Cationic gold(I) complexes of xenon and of ligands containing the donor atoms
oxygen, nitrogen, phosphorus, and sulfur, Inorg. Chem. 37, 624-632 (1998).
[176] P. Pyykk\"o and T. Tamm:
Can triple bonds exist between gold and main-group elements?,
Theor. Chem. Accounts 99, 113-115 (1998).
[178] H. Schmidbaur, M. Schmidt, A. Schier, J. Riede, T. Tamm and P. Pyykk\"o:
Identification and structural characterization of the predominant species
present in alkaline hydroxyberyllate solutions,
J. Am. Chem. Soc. 120, 2967-2968 (1998).
[179] J.V. Burda, N. Runeberg and P. Pyykk\"o: Chemical bonds between
noble metals and noble gases. Ab initio study of the neutral diatomics NiXe,
PdXe, and PtXe, Chem. Phys. Letters 288, 635-641 (1998).
[183] T. Tamm and P. Pyykk\"o:
Structure and stability of gold-substituted diborane, boranes and
borohydride ions, Theor. Chem. Accounts (1999).
'Online first', 4 October,
1999 DOI 10.1007/S002149900063, journal version 104, 399-408
(2000).
[186] P. Pyykk\"o: Predictions for possible new, doubly and triply
bridged oxides and peroxides of C, N, P, and S, Chem. Comm. 495-496 (1999).
[189] P. Pyykk\"o, M. Straka and T. Tamm:
Calculations on indium and thallium cyclopentadienyls. Metal-metal
interactions and possible new species, PCCP (Physical Chemistry
and Chemical Physics), 1, 3441-3444 (1999).
[195] P. Pyykk\"o and T. Tamm: Calculations for XeO_n (n=2-4):
Could the xenon dioxide molecule exist?, J. Phys. Chem. 104,
3826-3828 (2000).
[196] P. Pyykk\"o: Ab initio study of bonding trends among
cyanamidophosphates, [PO_n(NCN)_{4-n}](3-), and related systems,
Chem. Eur. J. 6, 2145-2151 (2000).
[199] P. Pyykk\"o and M. Straka: Ab initio studies of the dimers (HgH_2)_2
and (HgMe_2)_2. Metallophilic attraction and the van der Waals radii of
mercury, PCCP 2, 2489-2493 (2000).
[201] M. Barysz and P. Pyykk\"o: Au_2(2+) has bound excited states,
Chem. Phys. Lett. 325,, 225-231 (2000).
[203] P. Pyykkö, N. Runeberg, M. Straka and K. G. Dyall:
Could uranium(XII)hexoxide, UO_6 (O_h) exist?, Chem. Phys. Lett. 328,
413-417 (2000).
[205] P. Pyykkö: Noblesse oblige ['Perspectives' article on
a paper by S. Seidel and K. Seppelt, pp. 117-118], Science 290, 64-65 (2000).
[206] R. J. F. Berger, M. Hartmann, P. Pyykkö, D. Sundholm and H. Schmidbaur:
The quest for beryllium peroxides, Inorg. Chem. 40, 2270-2274
(2001).
[210] M. Straka, K. G. Dyall and P. Pyykk\"o: Ab initio study of bonding
trends for f(0) actinide oxyfluoride species, Theor. Chem.
Acc. 106, 393-403 (2001).
[214] L. Gagliardi and P. Pyykkö: Scandium cycloheptanitride, ScN_7:
A predicted high-energy molecule containing an [\eta^7-N_7](3-)
ligand, J. Am. Chem. Soc. 123, 9700-9701 (2001).
[217] T. Tamm and P. Pyykkö: Possible high-pressure structures of sulfur
trioxide, Chem. Comm. 336-337 (2002).
[219] L. Gagliardi and P. Pyykkö:
\eta^5-N_5^{-}-metal-\eta^7-N_7^{3-}:
A new class of compounds, J. Phys. Chem. A 106, 4690-4694
(2002).
[221] P. Pyykkö and N. Runeberg:
Icosahedral WAu_{12}: A predicted closed-shell species, stabilized
by aurophilic attraction and relativity and in accord with the
18-electron rule, Angew. Chem. Int. Ed. Engl. 41, 2174-2176 (2002).
[222] P. Pyykkö, M. Straka and M. Patzschke:
HgH_4 and HgH_6: further candidates for high-valent mercury compounds,
Chem. Comm. 1728-1729 (2002).
[223] L. Gagliardi and P. Pyykkö:
Cesium and barium as honorary d elements: CsN_7Ba as an example,
Theor. Chem. Acc. 110, 205-210 (2003).
[224] M. Straka, M. Patzschke and P. Pyykkö: Why are uranium cyanides rare
while U-F and U-O bonds are common and short? Theor. Chem. Acc.
109, 332-343 (2003).
[227] M. Barysz and P. Pyykkö: Strong chemical bonds in heavy diatomics: PtSi,
PtTh and AuTh(+), Chem. Phys. Lett. 368, 538-541 (2003).
[228] P. Pyykkö and M. Patzschke: On the nature of the short Pt-Tl bonds in
model compounds [H_5Pt-TlH_n](n-), Faraday Discussions 124, 41-51
(2003).
[231] L. Gagliardi and P. Pyykkö: Predicted Group 4 tetra-azides M(N3)4 (M = Ti-Hf,
Th): The first examples of linear M-NNN coordination, Inorg. Chem. 42, 3074-3078
(2003).
[234] M. Straka and P. Pyykkö: One metal and forty nitrogens. Ab initio predictions
for possible new high-energy pentazolides, Inorg. Chem. 42, 8241-8249 (2003).
[235] J. Autschbach, B. A. Hess, M. P. Johansson, J. Neugebauer, M. Patzschke,
P. Pyykkö, M. Reiher and D. Sundholm: Properties of WAu_12, Phys. Chem. Chem. Phys.
6, 11-22 (2004).
[237] P. Pyykkö, M. Patzschke and J. Suurpere: Calculated structures of [Au=C=Au](2+)
and related systems, Chem. Phys. Lett. 381, 45-52 (2003).
[239] L. Gagliardi and P. Pyykkö: Theoretical search for very short metal-actinide
bonds: NUIr and isoelectronic systems, Angew. Chem.116, 1599-1602 (2004);
Angew. Chem. Int. Ed. 43, 1573-1576 (2004).
[240] M. P. Johansson and P. Pyykkö: The importance of being tetrahedral: the
cadmium pyramids Cd_N; N = 4, 10, 20, 35 and 56, PCCP, electronic version
DOI 10.1039/b406562, 10 May 2004. Paper version 6, 2678-2681 (2004).
[241] L. Gagliardi and P. Pyykkö: Study of the MAu_6 (M = Cr, Mo, W)
molecular species: A transition from halogenlike to hydrogenlike chemical
bahavior for gold, PCCP, electronic version DOI 10.1039/b404255g.
Paper version 6, 2904-2906 (2004).
[242] T. G. Wright, E. P. F. Lee, M. Hotokka and P. Pyykkö: Al^{3+}-He:
Stability and spectroscopy, Chem. Phys. Lett. 392, 281-283 (2004).
[243] M. Patzschke and P. Pyykkö: Darmstadtium carbonyl and carbide resemble
platinum carbonyl and carbide, Chem. Comm. 1982-1983 (2004).
[245] L. Gagliardi and P. Pyykkö: How many hydrogen atoms can be
bound to a metal? Predicted MH_12 species, J. Am. Chem. Soc.
126, 15014-15015 (2004).
[249] P. Pyykkö, S. Riedel and M. Patzschke: Triple-bond covalent
radii, Chem. Eur. J. 11, 3511-3520 (2005).
[251] K. Manninen, P. Pyykkö and H. Häkkinen: A small spherical
liquid. A DFT molecular dynamics study of WAu_12,
Phys. Chem. Chem. Phys. 7, 2208-2211 (2005).
[252] L. Gagliardi, P. Pyykkö and B. O. Roos: A very short
uranium-uranium bond: The predicted metastable U_2{2+},
Phys. Chem. Chem. Phys. 7, 2415-2417 (2005).
[253] M. Straka and P. Pyykkö: Linear HThThH: A candidate for a
Th-Th triple bond, J. Am. Chem. Soc. 127, 13090-13091 (2005).
[255] A. {Rehaman}, L. Gagliardi and P. Pyykkö:
Pocket and antipocket conformations for the
CH_4@C_{84} endohedral fullerene,
Int. J. Quantum Chem. 109, 1162-1169 (2007).
[259] M. O. Hakala and P. Pyykkö: Gold as intermolecular glue:
a predicted triaurotriazine, C_3Au_3N_3, isomer of gold
cyanide, Chem. Comm. 2890-2892 (2006).
[260] P. Hrob{\'a}rik, M. Straka and P. Pyykk{\"o}: Computational
study of bonding trends in the metalloactinyl series EThM and
MThM' (E = N^-, O, F^+; M, M' = Ir^-, Pt, Au^+),
(electronically published 19 September, 2006),
Chem. Phys. Lett. 431, 6-12 (2006).
[261] J.-P. Dognon, C. Clavagu{\'e}ra and P. Pyykkö:
Towards a 32-electron principle: Pu@Pb_{12} and related systems,
Angew. Chem. Int. Ed. 46, 1427-1430 (2007).
[262] P. Zaleski-Ejgierd, M. Hakala and P. Pyykkö:
Comparison of chain versus sheet crystal structures for cyanides
MCN (M = Cu-Au) and dicarbides MC_2 (M = Be-Ba; Zn-Hg),
Phys. Rev. B 76, 094104 (2007). [Preprint: ArXiv:cond-mat/0701633
(26 Jan 2007).]
[263] M. T. Räisänen, N. Runeberg, M. Klinga, M. Nieger, M. Bolte,
P. Pyykkö, M. Leskelä and T. Repo:
Coordination of pyridinethiols in gold(I) complexes, Inorg. Chem.
46, 9954-9960 (2007).
[264] P. Pyykkö, M. Hakala and P. Zaleski-Ejgierd:
Gold as intermolecular glue: nanostrips based on quinoline-type
monomers, Phys. Chem. Chem. Phys. (Electronically published
17 April 2007). Paper version 9, 3025-3030 (2007).
[265] P. Pyykkö, C. Wang, M. Straka and J. Vaara:
A London-type formula for the dispersion interactions of
endohedral A@B systems, Phys. Chem. Chem. Phys. (Electronically
published 22 May 2007). Paper version 9, 2954-2958 (2007).
[266] P. Pyykkö: Structural properties: Magic nanoclusters of gold,
Nature Nanotechnology 2, 273-274 (2007).
[267] P. Pyykkö and P. Zaleski-Ejgierd: From nanostrips to
nanorings: the elastic properties of gold-glued
polyauronaphthyridines and polyacenes,
Phys. Chem. Chem. Phys. (Electronically published 23 October, 2007).
Paper version 10, 114-120 (2008).
[268] A. J. Karttunen, M. Linnolahti, T. A. Pakkanen and P. Pyykkö:
Icosahedral Au_{72}, a chiral and spherically aromatic
golden fullerene, Chem. Comm. (Electronically published
15 November, 2007). Paper version 465-467 (2008).
[271] S. Riedel, M. Kaupp and P. Pyykkö:
Quantum chemical study of trivalent Group 12 fluorides,
Inorg. Chem. 47, 3379-3383 (2008).
[273] S. Riedel, M. Straka and P. Pyykkö:
Theoretical mapping of new L-(N^+)-L family of species with
donor-acceptor bonding between N^+ and ligand L,
J. Mol. Struct. (Theochem) 860, 128-136 (2008).
[277] P. Zaleski-Ejgierd, M. Patzschke and P. Pyykkö:
Structure and bonding of the $M$CN molecules, $M$=Cu, Ag, Au, Rg,
J. Chem. Phys. (2008).
[278] L. G. M. {de Macedo} and P. Pyykkö:
Bonding trends in M=CH_2 systems: Simple orbital interpretation
and evidence for double bonds (submitted).
9. 6. 2008
SOME RECENT EXPERIMENTAL PAPERS
===============================
G. V. Chertihin, L. Andrews: Reactions of laser ablated Ti atoms with hydrogen
during condensation in excess argon. Infrared spectra of the TiH, TiH_2,
TiH_3, and TiH_4 molecules, J. Am. Chem. Soc. 116, 8322-8327 (1994). [43]
G. V. Chertihin, L. Andrews: Infrared spectra of ZrH_4 and HfH_4 in solid
argon, J. Am. Chem. Soc. 117, 6402-6403 (1995). [43]
C. Heinemann, H. Schwarz: NUO^+, a new species isoelectronic to the uranyl
dication UO_2^{2+}, Chem. Eur. J. 1, 7-11 (1995). [146]
P. F. Souter, G. P. Kushto, L. Andrews, M. Neurock: Experimental and
theoretical evidence for the isolation of thorium hydride molecules in argon
matrices, J. Phys. Chem. A 101, 1287-1291 (1997). [46]
K. O. Christe, W. W. Wilson, J. A. Sheehy, J. A. Boatz: N_5^+:
A novel homoleptic polynitrogen ion as a high energy density material,
Angew. Chem. Int. Ed. 38, 2004-2009 (1999). [127]
I. Bernhardi, T. Drews, K. Seppelt: Isolation and structure of the
OCNCO^+ ion, Angew. Chem. Int. Ed. 38, 2232-2233 (1999). [127]
F. Aguirre, J. Husband, C.J. Thompson, R.B. Metz: Gas-phase
photodissociation of AuCH_2^+: the dissociation threshold of jet-
cooled and rotationally thermalized ions, Chem. Phys. Lett. 318,
466-470 (2000). [170]
S. Seidel and K. Seppelt: Xenon as a complex ligand: The tetra
xenono gold(II) cation in AuXe_4^{2+}(Sb_2F_{11}^-)_2,
Science 290, 117-118 (2000). [152]
C. Jardin, O. Oeckler, H. Mattausch, A. Simon, J.-F. Halet, J.-Y.
Saillard and J. Bauer: Synthesis, characterization, and structural
and theoretical analysis of Gd_4B_3C_4: A novel rare earth metal
borocarbide containing two different boron-carbon arrangements,
Inorg. Chem. 39, 5895-5900 (2000). [115] (BC(3-))
B. Blaschkowski, H.-J- Meyer: Electronic conditions of diatomic
(BN) anions in the structure of CaNiBN, Z. Anorg. Allg. Chem. 628,
1249-1254 (2002). [115] (BN(2-))
X. Li, B. Kiran, J. Li, H-J. Zhai, L-S. Wang: Experimental observation
and confirmation of icosahedral W@Au_12 and Mo@Au_12 molecules,
Angew. Chem. 114, 4980-4983 (2002); Angew. Chem. Int. Ed.
41, 4786-4789 (2002). [221]
A. Karpov, J. Nuss, U. Wedig, M. Jansen,
Cs_2Pt: A platinide(-II) exhibiting complete charge separation,
Angew. Chem. Int. Ed. 42, 4818-4821 (2003). [No. 220, Pt(2-)].
R. Haiges, J. A. Boatz, S. Schneider, T. Schroer, M. Yousufuddin, K. O.
Christe: The binary Group 4 azides [Ti(N_3)_4], [P(C_6H_5)_4][Ti(N_3)_5],
and [P(C_6H_5)_4]_2[Ti(N_3)_6] and on linear Ti-N-NN coordination,
Angew. Chem. Int. Ed. 43, 3148-3152 (2004). [231]
H-J Zhai, J Li, L-S Wang:
Icosahedral gold cage clusters: M@Au_{12}^- (M = V, Nb, Ta)
J. Chem. Phys. 121,8369-8363 (2004). ([221])
M. Santos, J. Marcalo, A. Pires de Matos, J. K. Gibson, R. G. Haire,
Actinide-transition metal heteronuclear ions and their oxides:
{IrUO}^+ as an analogue to uranyl,
Eur. J. Inorg. Chem. 3346-3349 (2006).
([239], OUIr{+}).
X-F Wang, L Andrews, I Infante, L Gagliardi,
Infrared spectra of the WH_4(H_2)_4 complex in solid hydrogen
J. Am. Chem. Soc. 130, 1972-1978 (2008).
([245], WH_12).
To full list of papers by P. Pyykkö:
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