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21	Author	S. A. Kirillov, D. Tunega	Requires cookie*
	Title	Peculiarities of the Ionic Dynamics of Molten Nitrites
	Abstract	Polarization measurements in the Raman spectra of molten sodium nitrite have shown that the reorientational line widths of the v t and v 2 bands (both of the A 1 symmetry type) of N0 2 are different. Possible reasons are discussed. Also, the line widths of N0 2 for various molten nitrites are found to depend on R " 4 , the cloasest approach distance in the melt, and on Z, the cation charge number. This dependence agrees with theoretical predictions for the coupling of vibrational and reorientational dephasing caused by ion-dipole interactions.
	Reference	Z. Naturforsch. 45a, 145—147 (1990); received September 27 1989
	Published	1990
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	Volume	45

22	Author	Wolfhard Koch	Requires cookie*
	Title	Extended-Hückel Energy Band Structures of Organometallic Compounds with One-Dimensional Crystal Geometries Computational Results for Bis(2,5-dimethyl-N,N'-dicyanoquinonediimine) copper, -silver, and -lithium
	Abstract	In order to rationalize the high electrical conductivity of 2,5-dimethyl-N,N'-dicyanoquinone-diimine radical anion salts (2,5-DM-DCNQI) of copper, silver, and lithium, we performed one-dimensional energy band structure calculations of extended-Hückel type (namely Self-Consistence of Charge, SCC) for one-dimensional models of these "organic conductors". In each case, SCC yields two overlapping incompletely occupied valence bands, which give rise to some evidence for the observed high electrical conductivity, in spite of the one-electron nature of the method. Furthermore, these two frontier energy bands do not contain any metallic orbital contribution, which suggests that the electron transport takes place in the organic stack of the 2,5-DM-DCNQI ligands only.
	Reference	Z. Naturforsch. 45a, 148—156 (1990); received November 2 1989
	Published	1990
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	Volume	45

23	Author	Nikola Getoff, MatthiasW. Haenel, Knut Hildenbrand, Udo-Burckhard Richter, Sonja Solar, D. Ruhr	Requires cookie*
	Title	Stabile Radikalanionen von Aromaten: Strahlenchemische Erzeugung in Gegenwart von Natrium-dihydrido- bis(2-methoxyethoxy) aluminat
	Reference	Z. Naturforsch. 45a, 157—160 (1990); received November 14 1989
	Published	1990
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	Volume	45

24	Author	Thomas Schönherr, Joachim Degen	Requires cookie*
	Title	Electronic Spectra and an Angular-Overlap-Model Analysis of fra/!s-[Cr(ox) 2 (py) 2 ]~
	Abstract	The quartet and doublet transition in frans-[Cr(ox) 2 (py) 2 ]~ show considerable band splittings due to the low-symmetry of the ligand field. The components of 2 E g (O h) and 2 T lg (O h) have been assigned by analysis of vibrational sideband structures in the low-temperature absorption and emission spectra. The energy level scheme has been rationalized in terms of the angular-overlap model. The different contributions of n bonding from the oxalate (n donor) and pyridine (n acceptor) ligands give an explanation of the uncommon quartet band splittings. The doublet energies depend strongly on the molecular geometry. In particular, a reduction of the oxalate bite angle to about 84° has been derived from the spectral band fit.
	Reference	Z. Naturforsch. 45a, 161—168 (1990); received October 10 1989
	Published	1990
	Keywords	Angular-overlap model, Chromium (III) complexes, Vibronic spectra, Spectrum-struc-ture correlations
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	Identifier	ZNA-1990-45a-0161
	Volume	45

25	Author	S. Sengteller, H. L. Selzle, E. W. Schlag	Requires cookie*
	Title	Study of the Metastable Decay of Single Size Benzene Clusters by an Ion Stopping Technique
	Abstract	A method has been developed which allows to stop single sized cluster ions in a superionic jet. This cluster will stay isolated in space for a long time and photochemical processes can be studied without perturbation from the other clusters in the jet. This allows to uniquely identify the parent complex, and the metastable decay of this complex can be analyzed.
	Reference	Z. Naturforsch. 45a, 169—172 (1990); received January 9 1990
	Published	1990
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	Volume	45

26	Author	Jorma Hölsä	Requires cookie*
	Title	Parametrization of Crystal Field Splittings of the 7 F 7 Levels in Eu 3+ Doped Tetragonal Rare Earth Oxyhydroxides, REOOH:EU 3+ (RE = Y and Lu)
	Abstract	The luminescence spectra of europium (3 +) doped rare earth oxyhydroxides, REOOH :Eu 3 + (RE = Y and Lu), were studied and analyzed at 77 and 300 K under UV and dye laser excitation. The observed 7 F 0 _ 4 level schemes were simulated with the aid of the phenomenological crystal field theory. The descending symmetry method from C 2v to C s symmetry was used in the simulation. Good results were obtained with C s symmetry simulation which yielded r.m.s. deviations of 6 and 7 cm -1 between the calculated and experimental 7 F 0 _ 4 level schemes for YOOH:Eu 3+ and LUOOH:EU 3+ , respectively. The C 2v simulation was found inadequate to describe the experimental energy level schemes. The even rank crystal field parameters vary only slightly as a function of the host. Comparison with the corresponding values obtained for the monoclinic form of the Eu 3 + doped RE oxyhydroxides reveals significant differences.
	Reference	Z. Naturforsch. 45a, 173—178 (1990); received October 23 1989
	Published	1990
	Keywords	Crystal field, Europium, Rare earth oxyhydroxides
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	Identifier	ZNA-1990-45a-0173
	Volume	45

27	Author	B. Marciniak, H. Kozubek, J. Koput, S. Paszyc	Requires cookie*
	Title	Spectroscopic and Photochemical Studies of Gossypol in Solution
	Abstract	Spectroscopic properties of gossypol and its stability in different solvents and pH are studied by means of UV-visible absorption and emission spectroscopy. The results are correlated and discussed on the basis of semiempirical INDO/S CI calculations. The influence of oxygen and excitation wavelength on the photodecomposition of gossypol in solution is also investigated.
	Reference	Z. Naturforsch. 45a, 179—183 (1990); received October 10 1989
	Published	1990
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	Identifier	ZNA-1990-45a-0179
	Volume	45

28	Author	Saiful Islam, E.H S Anwander, M. M. Probst, B. M. Rode	Requires cookie*
	Title	Intermolecular Potential Function for Copper (II)-Water Based on ab initio Calculations
	Abstract	An analytical pair potential function for the system Cu(II)-water has been derived by means of ab initio calculation of the corresponding energy surface, using double zeta + polarization basis sets and effective core potentials. Tests on the function show that it should be reliable for use in Monte Carlo or molecular dynamics simulations.
	Reference	Z. Naturforsch. 45a, 184—188 (1990); received November 6 1989
	Published	1990
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	Volume	45

29	Author	J. Waite, M. G. Papadopoulos	Requires cookie*
	Title	The Effect of the H-Bond Interactions on the First Hyperpolarisability of (HF)". A Comparative Study
	Abstract	The effect of H-bond interactions on the first hyperpolaris-ability (ß) of (HF)" is discussed. The reported results confirm, computationally, the remarkable sensitivity of this property to intermolecular interactions, which has been found experi-mentally. Results for the second hyperpolarisability (y) and the total energy (£) are also presented for comparative pur-poses. The analysis is based on data calculated by the CHF-PT-EB-CNDO method.
	Reference	Z. Naturforsch. 45a, 189—190 (1990); received November 13 1989
	Published	1990
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	Volume	45

30	Author	R.M S Radius, C. G. Koutroulos	Requires cookie*
	Title	An Estimate of the of the ls-State Orbital of the A-Particle in Hypernuclei
	Reference	Z. Naturforsch. 45a, 191—192 (1990); received November 9 1989
	Published	1990
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	Volume	45

31	Author	Alarich Weiss, Silvia Wigand	Requires cookie*
	Title	Correlation of NQR and Chemical Bond Parameters
	Abstract	Nuclear quadrupole resonance is an effective spectroscopic method to investigate the charge density distribution in solids. The range of compounds which may be investigated is wide, reaching from a crystal lattice built up by an ordered arrangement of neutral molecules in the crystalline material to ionic crystals and to metallic solids. First the correlations between NQR quantities and bond parameters which become apparent from the molecular orbital picture will be discussed, e.g. Hammett a, x-parameter, ionic character i, s-character, ionicity, electronegativity in their connection to NQR. Then, the correlations of NQR frequencies, respectively nuclear quadrupole coupling constants, with bond lengths and bond angles are considered. Cross correlations, e.g. of NQR frequencies with bond distances, bond distances with vibrational frequencies, and vibrational frequencies with NQR frequencies are discussed as are pK A dependen-cies of NQR parameters. The connection of e<P z ,Qh~ 1 (14 N) in pharmaceuticals with their biolog-ical activity is pointed out.
	Reference	Z. Naturforsch. 45a, 195—212 (1990); received August 9 1989
	Published	1990
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	Volume	45

32	Author	ValentinP. Feshin, MikhailG. Voronkov	Requires cookie*
	Title	The EFG Asymmetry Parameters at 3 5 CI Nuclei and the Electronic Effects in Chlorine-Containing Organic and Complex Compounds of Group IVA and VA Elements
	Abstract	The 35 C1 NQR method and, in particular, the EFG asymmetry parameters at 35 C1 nuclei were used for the solution of a number of principal problems of theoretical organic and organometallic chemistry, such as the mechanism of non-induction influence of the heteroatom M on the atom Y in the non-linear Y-Z-M or Y-Z = M group, M-Cl bond multiplicity in planar molecular frag-ments and the asymmetry of halogen atom electron distribution in organic and organometallic molecules. In tetrahedral molecules this distribution is nearly axially symmetric for different M. This symmetry is also characteristic for axial chlorine atoms in trigonal-bipyramidal and octahedral molecules, independently of M. The deviation of the electron distribution of equatorial chlorine atoms from axial symmetry in the two latter cases depends essentially upon M and does not depend much on the peculiarity of the formation of these polyhedra and the character and number of substituents.
	Reference	Z. Naturforsch. 45a, 213—218 (1990); received August 23 1989
	Published	1990
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	Volume	45

33	Author	ValentinP. Feshin, GennadiiV. Dolgushin, IgorM. Lazarev, Mikhail, G. Voronkov	Requires cookie*
	Title	The Structure of Tetrachlorostannate Complexes with Ketones from 35 C1 NQR Data
	Abstract	35 C1 NQR spectra (77 K) of 1:1 and 2:1 RR'CO-SnCl 4 are recorded and discussed. These spectra change in the course of time. At low temperatures either octahedral or trigonal-bipyramidal com-plexes (depending on the ratio of components and the nature of ligands) are formed. Frequently these systems contain a mixture of steric isomers or a mixture of complexes having different coordination numbers of the tin atom. In the solid state some complexes show a transition from one to another configuration.
	Reference	Z. Naturforsch. 45a, 219—223 (1990); received August 23 1989 in revised form December 29 1989
	Published	1990
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	Identifier	ZNA-1990-45a-0219
	Volume	45

34	Author	Augustin Habiyakare, EdwinA C Lücken	Requires cookie*
	Title
	Abstract	The NQR frequencies of the 63 65 Cu nuclei in di-coordinated complex cations of Cu 1 , having the general formula CuL 2 X, where L is a substituted pyridine and X is a hard anion such as C10 4 , are reported and discussed in the light of the known crystal structures. A departure from a strictly linear geometry of the L 2 Cu cation has but little effect on the resonance frequency, but the donor-acceptor bond between the nitrate anion and the copper atom in bis(2,6-lutidine)cuprous nitrate, which was postulated on crystallographic grounds, is confirmed by the NQR results, which also indicate a similar interaction in bis(2,6-lutidine)cuprous trifluoroacetate. A number of the complexes discussed here have not been reported previously.
	Reference	Z. Naturforsch. 45a, 224—228 (1990); received October 23 1989
	Published	1990
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	Volume	45

35	Author	Peter Storck, Norbert Weiden, Alarich Weiss	Requires cookie*
	Title	The Bond Sn-Cl in Sn IV Complex Salts A 2 [(C 2 H 5 )SnCl 5 l. A Single Crystal 3 5 CI NQR Study of Bis(methylammonium)- pentachloroethylstannate, (CH 3 NH 3 ) 2 \|(C 2 H 5 )SnCl 5 ]
	Abstract	Zeeman 35 C1 NQR spectroscopy has been applied to determine the magnitude and orientation of the EFG tensors at the chlorine sites in a single crystal of(CH 3 NH 3) 2 [(C 2 H 5)SnCl 5 ] at 293 K. The assignment of the NQR frequencies v ; (35 Cl), the corresponding quadrupole coupling constants eQfP^h^ 1 , and the asymmetry parameters f/,(35 C 1) to certain Cl (k ' atoms is discussed. The most probable assignment is (no. i of v,(35 Cl), v,(35 Cl)/MHz, eQ$ { ? z r'/MHz, f7, (35 Cl), no. k of assigned Cl w , d(Sn-Cl" I))/pm, * (<P% d(Sn-Cl w)): »' = 1,17.032, 34.046,0.056, k= 1, 242.6, 3.1°; i = 2, 12.072, 24.089, 0.117, k = 3, 250.7, 1.9°; i = 3, 11.537, 22.992, 0.146, k = 2, 253.1, 2.8°; i = 4, 10.770, 21.455, 0.154, k = 4, 249.7, 2.9 °; i = 5,9.969,19.842,0.171, k = 5,254.9,1.7The orientation of the tensor axes <P { jj,j = x, y, z, i= 1 -5, in space is mainly determined by the geometry of the [(C 2 H 5)SnCl 5 ] 2e anion. The <t>f z are nearly parallel to the assigned bond directions Sn-Cl (,I) . >y(35 CI) is low, increasing with decreasing v(35 Cl). The reason for the asymmetry seems not to be a rc-character in the Sn-Cl bond, but the charge distribution within the anion. The rule that a longer bond corresponds to a lower NQR frequency is valid as a general tendency, but not strict.
	Reference	Z. Naturforsch. 45a, 229—236 (1990); received August 21 1989 in revised form November 15 1989
	Published	1990
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36	Author	Hideta Ishihara, Shouko Nakashima, Koji Yamada, Tsutomu Okuda, Alarich Weiss	Requires cookie*
	Title	NQR Study of AlBr 3 Complexes with Donor-Acceptor O-Al Bond
	Abstract	81 Br and 27 A1 NQR were observed in AlBr 3 complexes with 4-XC 6 H 4 NO,(X = H, CI, Br, I, CH 3 , and C 2 H 5), C 6 H ? COBr, (C 6 H 5) 2 CO, and (C 2 H 5) 2 0. In the 4-XC 6 H 4 NÖ 2 complexes, the 27 A1 quadrupole coupling constants (QCC's) were well correlated with the Hammett er p 's of the para-sub-stituents, i.e., electron-withdrawing groups caused reduction of the charge density of O-Al bonds which resulted in large 2 Al QCC's and vice versa. The temperature dependences of the 8 'Br NQR frequencies and quadrupolar spin-lattice relaxation times showed that the 4-C 2 H 5 C 6 H 4 N0 2 and C 6 H 5 COBr complexes undergo phase transitions at 154 K and around 200 K, respectively, and show hindered rotation of the AlBr 3 groups at higher temperatures, and that the (C 2 H 5) 2 0 complex reorients above ca. 120 K.
	Reference	Z. Naturforsch. 45a, 237—242 (1990); received August 22 1989 in revised form November 15 1989
	Published	1990
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	Volume	45

37	Author	Gary Wulfsberg, Norbert Weiden, Alarich Weiss	Requires cookie*
	Title	Investigation of the C-Cl Bonds in Trichloroacrylic Acid, Cl 2 C = CClCOOH, by Single Crystal Zeeman Split NQR
	Abstract	The 35 C1 NQR spectrum of trichloroacrylic acid, C1 2 C = CC1COOH, was studied by single crystal Zeeman NQR spectroscopy at 303 K (high temperature phase I) and at 275 K (low temperature phase II). At 303 K for the = CC1 2 group chlorines it was found eQ<P zz h~ l (35 Cl (i)) = 76.179 MHz, r\ (35 C1) = 0.1597; e 0 <f>zz h ~ 1 (35 C1 (3 >) = 74.693 MHz, r\ (35 C1) = 0.1868 and for the -CC1C -group chlorine eQ<f> zz /i" r (35 Cl (1)) = 75.145 MHz, rj (35 C1) = 0.1568. The difference in the electric field gradients at the stereochemically inequivalent chlorines Cl (2) and Cl (3) is rather large. The asymme-try parameter rj (35 C1 (1)) shows an unusual temperature dependence which probably originates from the change of the hydrogen dynamics and position within the dimeric H-bonded unit (Cl 2 C = CClCOOH) 2 during the phase transition.
	Reference	Z. Naturforsch. 45a, 243—248 (1990); received August 21 1989
	Published	1990
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	Identifier	ZNA-1990-45a-0243
	Volume	45

38	Author	Stefanie Brummer, Norbert Weiden, Alarich Weiss	Requires cookie*
	Title	Single Crystal 35 C1 NQR of 2,3,4,4-Tetrachloro-l-oxo-l,4-dihydronaphthaline and of 2,2,3,4-Tetr achloro-1 -oxo-1,2-dihy dronaphthaline
	Abstract	2,3,4,4-Tetrachloro-l-oxo-l,4-dihydronaphthaline, ß-TKN, crystallizes in the orthorhombic space group D^-Pnma with Z = 4, and the 35 C1 NQR spectrum consists of three lines with an intensity ratio of 2:1:1. The crystal structure of 2,2,3,4-tetrachloro-l-oxo-l,2-dihydronaphthaline, a-TKN, is described in literature as belonging to the polar space group C^-P^ with Z = 2. In contradiction to the reported space group and Z, we observed a three line 35 C1 NQR spectrum with an intensity ratio of 2:1:1. Therefore, the crystal structure of a-TKN was redetermined at 7 = 296 K: space group C^ h -P2 1 /m, Z = 2, a = 888.4 (2) pm, b = 692.3 (2) pm, c = 869.6 (2) pm, >3 = 91.483 (5)°. The nuclear quadrupole coupling tensors have been investigated using a 4n Zeeman NQR goniometer and FT NQR for tracing the zero splitting cones. According to the crystal structure of ß-TKN, two symmetry related zero splitting cones have been found for Cl (2) , two for Cl (3) , and four for Cl (4) (7=297 K). From the single crystal Zeeman split NQR measurements of a-TKN one zero splitting cone has been found for Cl <3) , one for Cl <4) , and two for CI (2) (7=290 K). The asymmetry parameters t] and the direction cosines of the principal axes <P XX , and & :z of the nuclear quadrupole coupling tensors have been determined. The results are: CI" 1 , v (35 C1 0)), e 2 Qqh-1 (35 C1 0)), rj (35 C1 0)) for ß-TKN (at 7=297 K): Cl. By comparing the crystal structures and the 35 C1 NQR results, the C-Cl bonds in the title compounds are discussed.
	Reference	Z. Naturforsch. 45a, 249—258 (1990); received October 3 1989
	Published	1990
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	Volume	45

39	Author	Stefanie Brummer, Ulrich Sohling, Alarich Weiss	Requires cookie*
	Title	C1 NQR, Crystal Structure, and Pyroelectricity of 2,3-Dichloro-l,4-naphthoquinone
	Abstract	The 35 C1 NQR spectra of the two phases (phases I and II) of 2,3-dichloro-l,4-naphthoquinone were studied from 77 to 394 K. The crystal structure determination of the triclinic phase (phase I) was refined by single crystal X-ray diffraction. Phase I crystallizes in the space group C/-P1. The unit cell (Z = 4) has the dimensions a = 1614.3(4) pm, 6 = 828.1 (3) pm, c = 733.2(3) pm, a = 67.02(l)°, /? = 82.55(1)°, y = 89.77(1)°. In the temperature range 439^ 7^,,/K ^447 a unidirectional phase transition I —> II is observed. Phase II is orthorhombic, space group C2 V -Pb2 1 a. The bond distances d<c-cn and the 35 C1 NQR frequencies correlate quite well according to the theory: v(35 Cl) ~ (rf(c-ci)) 3 -The multiplicity of the 35 C1 NQR spectra is discussed. Pyroelectricity studies on phase II are reported. The pyroelectric coefficient depends little on the temperature, 8.3 ^ p x /\iC m~ 2 K~ 1 ^ 10.7 in 103 ^ T/K ^ 343.
	Reference	Z. Naturforsch. 45a, 259—267 (1990); received August 7 1989
	Published	1990
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	Volume	45

40	Author	Donghoon Lee, S. J. Gravina, P. J. Bray	Requires cookie*
	Title	NQR Studies of Atomic Arrangements and Chemical Bonding in Glasses* 3
	Abstract	A very high sensitivity continuous wave NQR spectrometer was developed to detect pure NQR transitions at low frequencies (down to 200 kHz). A signal-to-noise ratio of more than 100 to 1 has been achieved at about 1.36 MHz for crystalline B 2 0 3 . Two large n B responses have been found in vitreous B 2 0 3 (NMR detected only one site) with linewidths of less than 30 kHz. 27 A1 NQR spectra were obtained for OC-A1203 (Corundum), the mineral andalusite (a form of A1203 • Si0 2), and a glass having the composition of anorthite (CaO • A1203 • 2Si0 2).
	Reference	Z. Naturforsch. 45a, 268—272 (1990); received September 81989 in revised form November 9 1989
	Published	1990
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