SHG-active LnIII–[MoI(CN)5(NO)]3−(Ln = Gd, Eu) magnetic coordination chains: a new route towards non-centrosymmetric molecule-based magnets

CrystEngComm ◽  
2017 ◽  
Vol 19 (1) ◽  
pp. 18-22 ◽  
Author(s):  
Masaya Komine ◽  
Szymon Chorazy ◽  
Kenta Imoto ◽  
Koji Nakabayashi ◽  
Shin-ichi Ohkoshi
Keyword(s):  
Centrosymmetric Molecule

Static dipole moment of an atom or a centrosymmetric molecule near a perfect metallic surface

1983 ◽  
Vol 28 (2) ◽  
pp. 524-531 ◽  
Author(s):  
Ph. Grossel ◽  
J. M. Vigoureux ◽  
D. Van Labeke
Keyword(s):  
Dipole Moment ◽  
Metallic Surface ◽  
Centrosymmetric Molecule

Salen ligand complexes as electrocatalysts for direct electrochemical reduction of gaseous carbon dioxide to value added products

RSC Advances ◽  
2015 ◽  
Vol 5 (5) ◽  
pp. 3581-3589 ◽  
Author(s):  
Surya Singh ◽  
Bedika Phukan ◽  
Chandan Mukherjee ◽  
Anil Verma
Keyword(s):  
Carbon Dioxide ◽  
Electrochemical Reduction ◽  
Value Added ◽  
Salen Complexes ◽  
Gaseous Carbon Dioxide ◽  
Salen Ligand ◽  
Centrosymmetric Molecule ◽  
Value Added Products

CO2, being a linear and centrosymmetric molecule, is very stable, and the electrochemical reduction of CO2 requires energy. However, the salen complexes are found to be very efficient to minimize overpotential as compared to their metal counterparts.

EVALUATION OF LINEAR AND NONLINEAR MICROSCOPIC POLARIZABILITIES OF C60

1992 ◽  
Vol 06 (23n24) ◽  
pp. 3893-3901 ◽  
Author(s):  
Erik Westin ◽  
Arne Rosén
Keyword(s):  
Electronic Structure ◽  
Local Field ◽  
Ground State ◽  
Reasonable Agreement ◽  
Local Density ◽  
Density Approximation ◽  
Matrix Elements ◽  
Yield Values ◽  
Linear And Nonlinear ◽  
Centrosymmetric Molecule

The electronic structure of C 60 and some of its doped compounds have earlier been investigated at the level of the local density approximation, LDA, using a numerical LCAO approach. In this study, single particle wavefunctions determined from ground state LDA calculations are used for evaluation of dipole matrix elements which combined with a sum over state approach yield linear and nonlinear microscopic polarizabilities γ(1) and γ(3), respectively. Lorentz local field factors, as well as a simple RPA type correction are introduced to facilitate comparison with the dielectric function ε(ω) determined from films of C 60. γ(2) for a centrosymmetric molecule such as C 60 is zero and the lowest non-zero contribution to the polarizability is γ(3). Reasonable agreement is found with results from linear optical response experiments i.e. ellipsometric and EELS measurements on C 60 in solid or solution form. SHG, THG and DFWM experiments yield values close to the unscreened result, while invoking a RPA screening results in a non-resonant value about 2 orders of magnitude lower than most experiments.

Crystal and Molecular Structure of 2,5-Bis(2′-hydroxyethylamino)-1,4-benzoquinone

1975 ◽  
Vol 53 (5) ◽  
pp. 777-783 ◽  
Author(s):  
Steven J. Rettig ◽  
James Trotter
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bonds ◽  
Least Squares ◽  
Crystal And Molecular Structure ◽  
Direct Methods ◽  
Full Matrix ◽  
Space Group ◽  
Compound C ◽  
Related Compounds ◽  
Centrosymmetric Molecule

Crystals of 2,5-bis(2′-hydroxyethylamino)-1,4-benzoquinone are monoclinic, a = 5.020(1), b = 19.238(3), c = 5.214(1) Å, β = 96.15(3)°, Z = 2, space group P21/n. The structure was solved by direct methods and was refined by full-matrix least-squares procedures to a final R of 0.045 for 646 reflections with I ≥ 3σ(I). The benzoquinone ring in the centrosymmetric molecule is slightly, but significantly, nonplanar. Bond distances in the compound (C—C, 1.247 (2) and 1.410 (3), C—N, 1.332 (3) and 1.457 (3), C—C, 1.384–1.514 (3), N—H, 0.89 (3), O—H, 1.07 (5), and C—H, 0.95–1.09 (3) Å) are similar to those in related compounds. The structure features an extensive network of N—H … O (N … O = 2.639 (3) and 3.033 (2) Å) and O—H … O(O … O = 2.757 (3) Å ) hydrogen bonds.

Die Zweikernkomplexe Cp2Mn2(CO)4S2 und Cp2Mn2(CO)4Se2+ / The Binuclear Complexes Cp2Mn2(CO)4S2 and Cp2Mn2(CO)4Se2

1980 ◽  
Vol 35 (10) ◽  
pp. 1281-1285 ◽  
Author(s):  
Max Herberhold ◽  
Dietmar Reiner ◽  
Beate Zimmer-Gasser ◽  
Ulrich Schubert
Keyword(s):  
Binuclear Complexes ◽  
X Ray ◽  
Crystallographic Study ◽  
Centrosymmetric Molecule

Abstract The reactions of cyclopentadienyl dicarbonyl tetrahydrofuran manganese, CpMn(CO)2(OC4H8), with either COS or COSe lead preferentially to binuclear complexes, Cp2Mn2(CO)4S2 and Cp2Mn2(CO)4Se2, respectively. According to an X-ray crystallographic study, the sulfur complex is a centrosymmetric molecule containing a planar Mn-(S-S*)-Mn* unit with d(Mn-S) 216.7(4) pm, d(S-S*) 200.7(6) pm and < MnSS* 114.4(2)°.

Crystal structures of Bis[(ethane-1,2-diyl)bis(diphenylphosphine)]-palladium(II) and -platinum(II) dichloride dichloromethane and Dichloro[(ethane-1,2-diyl)bis(diphenylphosphine)]platinum(II) dichloromethane

1984 ◽  
Vol 37 (11) ◽  
pp. 2193 ◽  
Author(s):  
LM Engelhardt ◽  
JM Patrick ◽  
CL Raston ◽  
P Twiss ◽  
AH White
Keyword(s):  
Single Crystal ◽  
Least Squares ◽  
Crystal Structures ◽  
X Ray Diffraction ◽  
X Ray ◽  
Centrosymmetric Molecule ◽  
Platinum Analogue

The crystal structures of the title compounds have been established by single-crystal X-ray diffraction techniques at 295 K, being refined by least squares to residuals of 0.043, 0.036, 0.036 for 2057, 3176 and 3468 independent 'observed' reflections respectively. Crystals of [Pd(diphos)2] C12 (1) (diphos = Ph2P(CH2)2PPh2) are monoclinic, P21/c, with a 12.779(9), b 18.084(10), c 12.942(6) �, β 119.29(5)�, 22; for the isostructural platinum analogue (2), a 12.789(4), b 18.099(7), c 12.965(4) �, β 1l9.39(2)�. Crystals of [PtCl2(diphos)].CH2Cl2, (3), are orthorhombic, P212121, with a 21.360(6), b 13.499(4), c 9.551(5)� Z 4. Complexes (1) and (2) are also solvated but the nature of the solvation is complicated by disorder and less clearcut than in (3). In (1), Pd-P distances are 2.342(2), 2.347(2) � in a centrosymmetric molecule; in (2), Pt-P distances are 2.332(2), 2.335(2) �, while in (3), Pt-P distances are 2.230(2), 2.224(3) � and Pt-Cl are both 2.355(2) � [cf. 2.233(2), 2.226(2), (2.361(2), 2.357(2))� respectively for the previously studied palladium analogue].

scholarly journals Crystal structure of diaquabis(N,N-diethylnicotinamide-κN1)bis(2,4,6-trimethylbenzoato-κO1)cobalt(II)

2016 ◽  
Vol 72 (4) ◽  
pp. 498-501
Author(s):  
Gülçin Şefiye Aşkın ◽  
Hacali Necefoğlu ◽  
Safiye Özkaya ◽  
Raziye Çatak Çelik ◽  
Tuncer Hökelek
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Cobalt Complex ◽  
Three Dimensional ◽  
Water Molecules ◽  
Dimensional Network ◽  
Square Planar ◽  
Distorted Octahedral ◽  
Amide Carbonyl ◽  
Centrosymmetric Molecule

The centrosymmetric molecule in the monomeric title cobalt complex, [Co(C10H11O2)2(C10H14N2O)2(H2O)2], contains two water molecules, two 2,4,6-trimethylbenzoate (TMB) ligands and two diethylnicotinamide (DENA) ligands. All ligands coordinate to the CoIIatom in a monodentate fashion. The four O atoms around the CoIIatom form a slightly distorted square-planar arrangement, with the distorted octahedral coordination sphere completed by two pyridine N atoms of the DENA ligands. The dihedral angle between the planar carboxylate group and the adjacent benzene ring is 84.2 (4)°, while the benzene and pyridine rings are oriented at a dihedral angle of 38.87 (10)°. The water molecules exhibit both intramolecular (to the non-coordinating carboxylate O atom) and intermolecular (to the amide carbonyl O atom) O—H...O hydrogen bonds. The latter lead to the formation of layers parallel to (100), enclosingR44(32) ring motifs. These layers are further linkedviaweak C—H...O hydrogen bonds, resulting in a three-dimensional network. One of the two ethyl groups of the DENA ligand is disordered over two sets of sites with an occupancy ratio of 0.490 (13):0.510 (13).

The polyoctahedral silsesquioxane (POSS) 1,3,5,7,9,11,13,15-octaphenylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane (octaphenyl-POSS)

2014 ◽  
Vol 70 (10) ◽  
pp. 971-974 ◽  
Author(s):  
Parameswara Rao Chinnam ◽  
Michael R. Gau ◽  
Joseph Schwab ◽  
Michael J. Zdilla ◽  
Stephanie L. Wunder
Keyword(s):  
Single Crystal ◽  
Bond Length ◽  
Single Crystals ◽  
Gas Phase ◽  
Solvent Free ◽  
Powder Pattern ◽  
Crystal Data ◽  
Bond Angles ◽  
Bond Lengths ◽  
Centrosymmetric Molecule

Solvent-free single crystals of 1,3,5,7,9,11,13,15-octaphenylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane (abbreviated as octaphenyl-POSS), C48H40O12Si8, were obtained by dehydration/condensation of the tetrol Si4O4(Ph)4(OH)4. The powder pattern generated from the single-crystal data matches well with the experimentally measured powder pattern of commercial octaphenyl-POSS. The geometry of the centrosymmetric molecule in the crystal was compared with that in the gas phase, and had shorter Si—O bond lengths and a broader range of Si—O—Si bond angles. The average Si—O bond length [1.621 (3) Å], and Si—O—Si and O—Si—O bond angles [149 (5) and 109 (1)°, respectively] were within the same range measured previously for octaphenyl-POSS solvates.

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