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Erwan?Brugallé Penka?GeorgievaEmail authorView authors OrcID profile 《Mathematische Annalen》2016,365(1-2):363-380
We establish a formula for the Gromov–Witten–Welschinger invariants of \(\mathbb {C}P^3\) with mixed real and conjugate point constraints. The method is based on a suggestion by J. Kollár that, considering pencils of quadrics, some real and complex enumerative invariants of \(\mathbb {C}P^3\) could be computed in terms of enumerative invariants of \(\mathbb {C}P^1\times \mathbb {C}P^1\) and of elliptic curves. 相似文献
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The formation of ordered adlayers of CO on Ni(110) and the correlation between structure and adsorption energy, sticking coefficient and adsorbate induced change of work function was investigated. LEED, TDS and work function measurements served to monitor adsorption and desorption. Models are presented for the structures formed at intermediate coverages (0.5 < θ < 0.85) - identified as a c(8×2) and a c(4×2) structure - and the (2×1) formed close to saturation: The CO molecules are adsorbed on the Ni rows in the [110] direction, their separation is dominated by short range COCO repulsions rather than by the NiCO interaction. The repulsions in the [001] direction lead only to the formation of structures with staggered configurations. In the first two structures formed only below room temperature the CO stands upright and the repulsion is weak, leading to considerable disorder (antiphase domains) and a streaky LEED pattern. In the (2×1) structure which does not thermally disorder in the experimental temperature range, the high density of the adlayer results in a lateral tilt of the CO, and subsequently also to good correlation in the [001] direction. The repulsions become evident in TDS as a low temperature shoulder at the main peak (c(8×2) and c(4×2) structure) or as a distinct extra peak at 330 K ((2×1) structure). The adsorption kinetics can be modelled by a first order precursor model (K = 0.95). The work function almost linearly increases with coverage to 1500 mV at saturation. Both quantities are not noticeably affected by the degree of order in the adlayer. 相似文献
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Emmanuel F. Penka Michael Atanasov Martin Albrecht Claude Daul 《Journal of organometallic chemistry》2007,692(26):5709-5716
Density functional theory (DFT) at the generalized gradient approximation (GGA) level has been applied for the analysis of the bond between group 10 metals and N-heterocyclic carbene (NHC) in complexes [MX3(NHC)]− (M = Ni, Pd, Pt, X = H, Cl, I). For comparative purposes, similar calculations have been performed for analogous pyridine complexes [MX3(py)]− (py = pyridine). Full geometry optimizations have been performed for all complexes. The role of the M-L π interaction was investigated by the aid of respectively, energy decomposition analysis, Hirshfeld atomic charge variation, molecular orbital considerations and bond order decomposition analysis. The π-bonding contribution increases in the order I < Cl < H, and Pt < Pd < Ni. Most significantly, the absolute π-acceptor ability of the NHC in these complexes is larger than that of pyridine. However, due to the dominant σ donor interactions, the relative contribution, that is the π/σ ratio, is predicted to be smaller. 相似文献
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A series of novel hexacoordinate silicon(IV) complexes with an SiO2N4 skeleton (compounds (OC-6-12)-3, (OC-6-12)-4, (OC-6-12)-5, (OC-6-12)-6, and (OC-6-2'2)-7) were synthesized, starting from Si(NCO)4 or Si(NCS)4. These compounds contain (i) two bidentate O,N-chelate ligands (or one tetradentate O,N,N,O-chelate ligand) derived from 4-aminopent-3-en-2-ones of the formula type Me-C(NRH)=CH-C(O)-Me (R = organyl) and (ii) two monodentate cyanato-N or thiocyanato-N ligands. Formally, the bidentate singly negatively charged O,N-chelate ligands (tetradentate 2-fold negatively charged O,N,N,O-chelate ligand) behave as ligands of the imino-enolato type. In addition, the adduct trans-8 was synthesized by reaction of Si(NCS)4 with 2 molar equiv of Me-C(Ni-PrH)=CH-C(O)-Me. This hexacoordinate silicon(IV) complex contains (i) four monodentate thiocyanato-N ligands and (ii) two neutral monodentate ligands of the iminio-enolato type. All compounds synthesized were structurally characterized by single-crystal X-ray diffraction and solid-state and solution NMR spectroscopy. To get more information about the stereochemistry of these compounds, the experimental investigations were complemented by computational studies. 相似文献
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Treatment of tetramethoxysilane with glycolic acid and morpholine (molar ratio 1:3:2) in methanol, followed by crystallization from methanol/tetrahydrofuran, yielded morpholinium mer-tris[glycolato(2-)-O(1),O(2)]silicate (mer-7). Treatment of benzilic acid with sodium hydride, followed by addition of tetrachlorosilane and triethylamine (molar ratio 3:4:1:2), afforded, after crystallization from 1,4-dioxane/acetonitrile/diethyl ether/n-pentane, triethylammonium fac-tris[benzilato(2-)-O(1),O(2)]silicate-hemi-1,4-dioxane (fac-8.(1)/(2)C(4)H(8)O(2)). Single-crystal X-ray diffraction studies showed that the Si-coordination polyhedra of the hexacoordinate silicon(IV) complexes mer-7 and fac-8.(1)/(2)C(4)H(8)O(2) are distorted octahedra. Both compounds were additionally characterized by solid-state VACP/MAS NMR studies ((13)C, (29)Si), and fac-8.(1)/(2)C(4)H(8)O(2) was studied in solution by (1)H, (13)C, and (29)Si NMR experiments. The structural investigations were complemented by computational studies (MP2 studies, TZP level) of the dianions of fac-7 and mer-7. 相似文献
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Fa-Nian Shi Filipe A. Almeida Paz Penka I. Girginova Luís Mafra Vítor S. Amaral Joo Rocha Anna Makal Krzysztof Wozniak Jacek Klinowski Tito Trindade 《Journal of Molecular Structure》2005,754(1-3):51-60
Two new compounds containing multidentate chelating organic residues of N-(phophonomethyl)iminodiacetic acid (H4pmida), [M(pyr)(H2O)4][M2(Hpmida)2(pyr)(H2O)2]·2(H2O) (where pyr=pyrazine and M=Co2+ or Ni2+ for I and II, respectively) have been synthesised and structurally characterised by single-crystal and powder X-ray diffraction, elemental analysis, infrared spectroscopy, thermal analysis and solid-state 31P MAS NMR. The compounds contain discrete binuclear anionic [M2(Hpmida)2(pyr)(H2O)2]2− units in which one pyrazine ligand bridges two M2+ cations which are completely trapped inside three five-membered chelate rings formed by the Hpmida3− ligands. These moieties close pack in the ac plane via a series of strong and highly directional O–HO hydrogen bonds leading to the formation of anionic layers. One-dimensional cationic coordination polymers are placed in-between and strongly hydrogen-bonded to these layers. The magnetic properties of these two materials are also reported. 相似文献
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Bojidarka Ivanova Rositca Nikolova Marc Lamshöft Penka Tsanova Ivan Petkov Petko Ivanov Michael Spiteller 《Journal of inclusion phenomena and macrocyclic chemistry》2010,67(3-4):317-324
The interaction of seven novel substituted merocyanine dyes, i.e. 1-methyl-4-[2-(3-methoxy-4-hydroxyphenyl)ethenyl)]pyridinium iodide, 1-methyl-4-[2-(3,5-dimethoxy-4-hydroxyphenyl)ethenyl)]pyridinium iodide, 1-methyl-4-[2-(4-dimethylaminophenyl)ethenyl)]pyridinium iodide, their quinoide forms as well as 1-methyl-4-[2-(3-methoxy-4-oxocyclohexadienilydene)ethylidene]-1,4-dihydropyridine, 1-methyl-4-[2-(3,5-dimethoxy-4-oxocyclohexadienilydene)ethylidene]-1,4-dihydropyridine, with α-CD, γ-CD as well as functionalized γ-cyclodextrin phosphate sodium salt is studied by the methods such as UV–Vis and fluorescence spectroscopy, linear-polarized infrared (IR-LD) spectroscopy of oriented colloids in nematic host, 1H- and 13C-NMR spectroscopy, HPLC ESI tandem mass spectrometry, scanning electron and tunneling microscopy, powder X-ray diffraction as well as thermal methods. A formation of the 1D and 2D “supramolecular polymers” with nanosizes is found. The dyes are adsorbed on the CDs surface and form a hexagonal microcrystalline sub-structures. Remarkable fluorescence properties depending of the type of the substituent in the dyes, in solid-state are observed. 相似文献
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Mihail?AtanasovEmail author Claude A.?DaulEmail author E. Penka?Fowe 《Monatshefte für Chemie / Chemical Monthly》2005,136(6):925-963
Summary. Metal–ligand bonding in transition metal halide molecules and complexes with different central ions, oxidations states, and coordination numbers: CrIIIX63–, CrIVX4, CrIIX2 (X = F,Cl,Br,I), MIIICl63–(M = Mo,W), MIII(H2O)63+(M = Cr,Co) and Re2Cl82– has been studied in terms of the Extended Transition State (ETS) energy patitioning scheme within the DFT and electron density analysis (the Laplacian of the electron density and the electronic localization function). Bonding is found to be dominated by ionicity in all cases, especially so for complexes with higher coordination numbers. Covalent contributions to the metal–ligand bond are found to be mainly due to the nd-electrons and to lesser extent due to the metal (n+1)s and (n+1)p-orbitals, contributions from (n+1)s increasing when going to lower coordination numbers. Metal–ligand bonding analysis have been used in order to check some concepts emerging from ligand field theory when applied to the spectroscopy and magnetism of transition metal complexes. It is pointed out that for complexes of high symmetry (MX6, Oh, MX4, Td, and MX2, Dh) electron density analyses gain interpretative power when partitioned into contributions from occupied orbitals of different symmetry. 相似文献