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Strukturen und Schwingungsspektren neuer Wolframatophosphate Structures and Vibrational Spectra of Novel Tungstophosphates Joachim Fuchs* und Rosemarie Palm Institut für Anorganische und Analytische Chemie der Freien Universität Berlin, Fabeckstraße 3 4 - 3 6 , D-1000 Berlin 33 Z. Naturforsch. 43b, 1529-1537 (1988); eingegangen am 30. Juni/14. September 1988 Tungstophosphates, Preparation. X-Ray, Vibrational Spectra A solution of N a 2 W 0 4 • 2 H 2 0 and N a 2 H P 0 4 (3:1) was acidified with acetic and perchloric acid, respectively, and yielded mixtures

The Vibrational Spectra of NH4VO3 at Elevated Temperatures and Pressures A . M. Heyns* and M. W. V enter D epartm ent of Chemistry, University of Pretoria, 0002 Pretoria, South Africa K .-J. R ange Institute of Inorganic Chemistry, University of Regensburg, Universitätsstraße 31, D-8400 Regensburg, F .R .G . Z. Naturforsch. 42b, 843—852 (1987); received March 12, 1987 Ammonium M etavanadate(V), Vibrational Spectra, Pressure D ependence, Tem perature Dependence Results obtained from the vibrational spectra of NH4V 0 3 and its deuterated analogues show that at

Single-Crystal Structures and Vibrational Spectra of Li[SCN] and Li[SCN] · 2 H2O Olaf Reckewega,c, Armin Schulzb, Björn Blaschkowskic, Thomas Schleidc, and Francis J. DiSalvoa a Baker Laboratory, Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853-1301, U. S. A. b Max-Planck-Institut für Festkörperforschung, Heisenbergstraße 1, D-70569 Stuttgart, Germany c Institut für Anorganische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany Reprint requests to Dr. Olaf Reckeweg. Fax: +1-607-255-4137. E

Syntheses, Single-crystal Structure and Vibrational Spectra of Ca15(CBN)6(C2)2H2 Olaf Reckewega, Armin Schulzb, and Francis J. DiSalvoa a Baker Laboratory, Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853-1301, U. S. A. b Max-Planck-Institut für Festkörperforschung, Heisenbergstraße 1, 70569 Stuttgart, Germany Reprint requests to Dr. Olaf Reckeweg. Fax: +1-607-255-4137. E-mail: olaf.reykjavik@gmx.de Z. Naturforsch. 2011, 66b, 1092 – 1096; received October 8, 2011 Single crystals of Ca15(CBN)6(C2)2H2 were obtained either by the

. (1995). Vibrational spectra of indene. Part 4. Calibration, assignment and ideal-gas thermodynamics. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 51, 2307–2324. DOI: 10.1016/0584-8539(95)01431-4. http://dx.doi.org/10.1016/0584-8539(95)01431-4 [24] Klots, T. D. (1998). Raman vapor spectrum and vibrational assignment for pyridine. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 54, 1481–1498. DOI: 10.1016/s1386-1425(98)00054-7. http://dx.doi.org/10.1016/S1386-1425(98)00054-7 [25] Krishnan, R. B., Binkley, J. S., Seeger, R

A DFT Analysis of the Molecular Structures and Vibrational Spectra of Diphenylsulfone and 4,4′-Sulfonyldianiline (Dapsone) Wolfgang Förner and Hassan M. Badawi Department of Chemistry, King Fahd University of Peteroleum & Minerals, Dhahran 31261, Saudi Arabia Reprint requests to W. Förner. Fax: 966 3 8605503. E-mail: forner@kfupm.edu.sa Z. Naturforsch. 2011, 66b, 69 – 76; received October 11, 2010 We have performed density functional calculations with the B3LYP functional and a 6-311G** basis set to obtain the vibrational spectra in harmonic approximation of

DFT and MP2 Study of the Molecular Structure and Vibrational Spectra of the Anticancer Agent Cyclophosphamide Hassan M. Badawi and Wolfgang Förner Department of Chemistry, King Fahd University of Petroleum & Minerals (KFUPM), Dhahran 31261, Saudi Arabia Reprint requests to W. Förner. Tel.: 966 3 860 3553. Fax: 966 3 860 4277. E-mail: forner@kfupm.edu.sa Z. Naturforsch. 2012, 67b, 1305 – 1313 / DOI: 10.5560/ZNB.2012-0069 Received March 7, 2012; in revised form: April 22, 2012 The possible conformations in the most stable structure of cyclophosphamide were

have derived simple analytic expressions for the force constants near the surface. We then calculate the local vibrational spectra and Debye parameters for the surface atoms, employing the recursion method originally introduced by Haydock et al. for the electronic structure calculation of solids. It is shown that the inclusion of electronic effects (electronic rearrangement and surface relax­ ation) is important for the vibration of surface atoms. 1. Introduction Recently, there has been a considerable interest in the study of atomic vibration at transition

at a later date. A cknowledgments This research was supported by a grant from the National Science Foundation. One of us (M. M.) grate­ fully acknowledges a travel grant from Heinrich-Hertz- Stiftung des Landes Nordrhein-Westfalen (Germany). Vibration Spectra and Debye Temperatures of Some Transition Metals P. K. Sh a r m a , B. S. Se m w a l , and K. N. M e h r o t r a Physics Department, University of Allahabad, Allahabad, India (Z. Naturforsch. 26 a, 747— 752 [1971] ; received 2 November 1970) The lattice vibration spectra and the associated constant volume

Darstellung, Kristallstruktur und Schwingungsspektren von Rubidiumperoxoniobat (Rb3NbOs) Preparation, Crystal Structure, and Vibrational Spectra of Rubidiumperoxoniobate (Rb3N b 0 8) H. Haeuseler*, M. Wagener, H. Müller Laboratorium für Anorganische Chemie, Universität-GH-Siegen, D-57068 Siegen Z. Naturforsch. 52 b, 1082-1086 (1997); eingegangen am 23. Juni 1997 Rubidiumperoxoniobate, Rubidiumperoxoniobate, Vibrational Spectra, Rubidiumperoxonio­ bate, Preparation The crystal structure of Rb3N b08 (SG I42m, Nr. 121) has been determined on single crystals to a