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  • 1
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    Rotational analysis of nitrosyl chloride (1988)
    Springer
    Details
    Publication Date: 1988-01-01
    Print ISSN: 0026-3672
    Electronic ISSN: 1436-5073
    Topics: Chemistry and Pharmacology
    Published by Springer
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    PAPER CURRENT
  • 2
    Electronic Resource
    Electronic Resource
    Konstanten der potentiellen Energie, mittlere Schwingungs-amplituden, Bastiansen—Morino-Schrumpfeffekt, molekulare Polarisierbarkeit und absolute Ramanintensitäten der Σ g − -Sehwingungsrassen des Quecksilber(I)chlorids (1970)
    Springer
    Monatshefte für Chemie 101 (1970), S. 419-436 
    Details
    ISSN: 1434-4475
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Abstract Potential energy constants have been evaluated by the group theoretical method employing a five constant valence force field for mercurous chloride possessing a linear symmetrical structure with the symmetry point group D∞ h. On the basis of the symmetry coordinates, mean-square amplitude quantities, generalized mean-square amplitude quantities (mean-square parallel amplitudes, mean-square perpendicular amplitudes, and mean cross products), mean amplitudes of vibration for the bonded and nonbonded atom pairs, and shrinkages of chemical bonds have been computed at the temperatures 298° K and 500° K. Bond polarizabilities, molecular polarizability, and polarizability derivatives corresponding to the absoluteRaman intensities of totally symmetrical Hg−Cl and Hg−Hg stretching vibrations in the ground electronic state have been calculated from a semi-empirical delta-function potential model by using a variational method and also deltafunction electronic wave functions. A brief discussion of the chemical significance of the results is given.
    Notes: Zusammenfassung Nach der gruppentheoretischen Methode wurden mit einem Feld von fünf Bindungskraftkonstanten für das Quecksilber(I)chlorid, das eine lineare symmetrische Struktur der Symmetriepunktgruppe D∞ h besitzt, die Konstanten der potentiellen Energie berechnet. Mit Hilfe der Symmetriekoordinaten, der mittleren Amplitudenquadrate und der verallgemeinerten mittleren Amplitudenquadrate (mittlere Parallelamplitudenquadrate, mittlere Senkrechtamplitudenquadrate und mittlere gemischte Produkte) wurden die mittleren Schwingungsamplituden der gebundenen und der nichtgebundenen Atompaare und die Schrumpfung der chemischen Bindungen für die Temperature 298° K und 500° K berechnet. Die Bindungspolarisierbarkeiten, die molekulare Polarisierbarkeit und die Ableitungen der Polarisierbarkeit, die direkt den absoluten Ramanintensitäten der völlig symmetrischen Hg−Cl- und Hg−Hg-Streckschwingungen im Elektronengrundzustand entsprechen, wurden berechnet. Dazu wurde ein halbempirisches Deltafunktionspotentialmodell angenommen und eine Variationsmethode und Deltaelektronenwellenfunktionen verwendet. Die chemische Bedeutung der Ergebnisse wird kurz behandelt.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00910228
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  • 3
    Electronic Resource
    Electronic Resource
    Konstanten der potentiellen Energie, mittlere Schwingungs-amplituden, Bastiansen—Morino-Schrumpfeffekt und thermodynamische Funktionen einiger isotoper Arten des Chlorcyans (1970)
    Springer
    Monatshefte für Chemie 101 (1970), S. 437-448 
    Details
    ISSN: 1434-4475
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Abstract On the basis of the group theoretical method four valence force constants have been evaluated by employing the fundamental frequencies of isotopic species of the cyanogen chloride molecule possessing a linear asymmetrical structure with the symmetry point group C∞v. Mean-square amplitude quantities, generalized mean-square amplitude quantities (mean-square parallel amplitudes, mean-square perpendicular amplitudes and mean cross products), and mean amplitudes of vibration for the bonded and nonbonded atom pairs have been computed at the temperatures 298°K, 500°K, and 1000°K by employing the symmetry coordinates. In addition to these molecular constants, the molar thermodynamic functions for all the four isotopic species of the molecule have also been calculated for the temperature range 200–2000°K on the assumption of a rigid rotator, harmonic oscillator model. A brief discussion of the results is given with respect to the nature of the two characteristic bonds.
    Notes: Zusammenfassung Mit Hilfe der gruppentheoretischen Methode werden aus den Grundschwingungsfrequenzen isotoper Arten des Chlorcyans, das eine lineare asymmetrische Struktur der Symmetriepunktgruppe C∞ v besitzt, vier Bindungskraftkonstanten ermittelt. Aus den Symmetriekoordinaten werden von den gebundenen und nichtgebundenen Atompaaren die mittleren Amplitudenquadrate die verallgemeinerten mittleren Amplitudenquadrate (mittlere Parallelamplitudenquadrate, mittlere Senkrechtamplitudenquadrate und mitlere gemischte Produkte) und die mittleren Schwingungsamplituden für die Temperaturen 298°K, 500°K und 1000°K berechnet. Außer diesen Molekülkonstanten werden für alle vier isotopen Arten des Moleküls die molaren thermodynamischen Funktionen für den Temperaturbereich von 200°K bis 2000°K berechnet. Dieser Rechnung wird das Modell eines harmonischen Oszillators und starren Rotators zugrunde gelegt. Die Natur der beiden charakteristischen Bindungen wird an Hand der erhaltenen Ergebnisse kurz besprochen.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00910229
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  • 4
    Electronic Resource
    Electronic Resource
    Conformational Stability, Structural Parameters, Vibrational Frequencies, and Raman and Infrared Intensities of Allylsilane (1998)
    Springer
    Structural chemistry 9 (1998), S. 265-277 
    Details
    ISSN: 1572-9001
    Keywords: Conformational stability ; structural parameters ; infrared and Raman intensities ; allylsilane
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The Raman spectra (3500 to 30 cm−1) of allylsilane, CH2CHCH2SiH3, in the liquid with quantitative depolarization ratios and solid states and the infrared spectra (3500 to 30 cm−1) of the gas and solid have been recorded. Similar data have also been recorded for the Si-d3 isotopomer. Additionally, the mid-infrared spectra of the normal sample dissolved in liquified xenon as a function of temperature (−100 to −50°C) have been recorded. All these data indicate there is a single conformer, the gauche rotamer, in all three physical states. Utilizing the Si-H stretching frequencies from the infrared spectrum of the gaseous CH2CHCH2SiD2H isotopomer, the three Si-H bond distances (r 0) are calculated to be 1.484 Å for the gauche conformer. The other r 0 parameters are estimated from the previously reported rotational constants. The fundamental frequencies for the asymmetric (78 cm−1) and SiH3 (137 cm−1) torsions were obtained from sum and difference bands with the SiH3 stretches. From the SiH3 torsional frequency the barrier to internal rotation is calculated to have a value of 731 cm−1 (8.74 kJ/mol). The optimized geometries, conformational stabilities, harmonic force fields, infrared intensities, Raman activities, depolarization ratios, and vibrational frequencies have been obtained from RHF/6-31G* and/or MP2/6-31G* ab initio calculations. These quantities are compared to the corresponding experimental quantities when appropriate as well as with some corresponding results for some similar molecules.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1022478913441
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  • 5
    Electronic Resource
    Electronic Resource
    Spectra and Structures of Silicon-Containing Compounds. XXIV.* Raman and Infrared Spectra, r 0 Structural Parameters, Vibrational Assignment, Barriers to Internal Rotation, and Ab Initio Calculations of Ethylsilane (1998)
    Springer
    Structural chemistry 9 (1998), S. 255-264 
    Details
    ISSN: 1572-9001
    Keywords: Structural parameters ; internal rotational barriers ; ab initio calculations ; ethylsilane
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The infrared (3200 to 400 cm−1) and Raman (3200 to 20 cm−1) spectra of gaseous and solid ethylsilane, CH3CH2SiH3, have been recorded. Additionally, the Raman spectrum of the liquid has been obtained with quantitative depolarization values. The SiH3 torsional mode has been observed as sum and difference bands with the silicon-hydrogen stretching vibration. Utilizing the torsional fundamental frequency of 132 cm−1 the threefold periodic barrier of 590 cm−1 (7.06 kJ/mol) has been obtained. Utilizing the frequencies of the silicon-hydrogen stretches, Si-H bond distances of 1.485 and 1.484 Å have been obtained for the bonds gauche and trans to the methyl group, respectively. Using previously reported rotational constants from seven different isotopomers, the r 0 parameters have been calculated and are compared to the corresponding r s parameters. A complete vibrational assignment is proposed that is consistent with the predicted frequencies utilizing the force constants from ab initio MP2/6-31G(d) calculations. Both the infrared intensities as well as the Raman activities and depolarization values have been obtained from the ab initio calculations. Complete equilibrium geometries have been determined by ab initio calculations employing the 6-31G(d), 6-311 + G(d,p), and 6-311+G(2d,2p) basis sets at levels of restricted Hartree–Fock (RHF) and/or Moller–Plesset (MP) to second order. The results are discussed and the theoretical values are compared to the experimental values when appropriate.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1022426829370
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  • 6
    Electronic Resource
    Electronic Resource
    Mittlere Schwingungsamplituden für einX(YZ)2-Molekülmodell mit C2v-Symmetrie: Anwendung auf die Moleküle B2O3, B2S3 und S(CN)2 (1969)
    Springer
    Monatshefte für Chemie 100 (1969), S. 179-190 
    Details
    ISSN: 1434-4475
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Abstract On the basis of symmetry considerations a method has been developed for the determination of the mean-square amplitudes of vibration for anX(YZ) 2 molecular model with a C2v symmetry. Analytical expressions for the various mean-square amplitude quantities in terms of the symmetrized mean-square amplitude matrices have been obtained. The method has been applied to the B2O3, B2S3, and S(CN)2 molecules and mean-square amplitude quantities and mean amplitudes of vibration for both bonded and nonbonded atom pairs have been computed at room temperature from the observed Raman and infrared fundamental frequencies as well as molecular structural data. A brief discussion of the results on the chemical significance of the two different characteristic bonds has been made in relation to other molecules having similar chemical bonds. Molar thermodynamic functions for the temperature range 200–2000° K have also been computed for the sulphur dicyanide molecule on the assumption of a rigid rotator, harmonic oscillator model.
    Notes: Zusammenfassung Auf Grund von Symmetrieüberlegungen wird eine Methode zur Bestimmung der mittleren Amplitudenquadrate der Schwingungen einesX(YZ) 2-Molekülmodells mit C2v Symmetrie entwikkelt. Es werden analytische Ausdrücke für die verschiedenen mittleren Amplitudenquadrate in Termen der symmetrisierten Matrizen der mittleren Amplitudenquadrate erhalten. Die Methode wird auf die Moleküle B2O3, B2S3 und S(CN)2 angewendet. Es werden die mittleren Amplitudenquadrate und die mittleren Schwingungsamplituden bei Zimmertemperatur für gebundene und nichtgebundene Atompaare aus den beobachteten Ramanund Infrarotgrundschwingungen sowie den Daten der Molekülstruktur berechnet. Die chemische Bedeutung der beiden verschiedenen charakteristischen Bindungen im Zusammenhang mit anderen Molekülen mit ähnlichen Bindungsverhältnissen wird kurz besprochen. Weiters werden die molaren thermodynamischen Funktionen für das Schwefeldicyanidmolekül im Temperaturbereich von 200 bis 2000° K unter Annahme eines starren Rotator-und harmonischer Oszillator-Modells berechnet.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00938255
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  • 7
    Electronic Resource
    Electronic Resource
    Mittlere Schwingungsamplituden, thermodynamische Funktionen und molekulare Polarisierbarkeiten von gemischten Phosphorhalogeniden des Typs PX2Y (1967)
    Springer
    Monatshefte für Chemie 98 (1967), S. 1545-1553 
    Details
    ISSN: 1434-4475
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Zusammenfassung Es werden verschiedene molekulare Konstanten der Phosphorverbindungen PF2Cl, PCl2F, PF2Br, PBr2F, PCl2Br und PBr2Cl berechnet. Mit Hilfe der Methode vonCyvin werden mittlere Schwingungsamplituden für Zimmertemperatur ermittelt. Die mittleren Amplituden des P−F-, P−Cl- und P−Br-Abstandes nehmen mit zunehmender Gruppenelektronegativität der Halogenatome 1/3ΣX i ab. Weiterhin werden thermodynamische Funktionen sowie molekulare Polarisierbarkeiten nach der Methode vonLippincott undStutman berechnet.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00909025
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  • 8
    Electronic Resource
    Electronic Resource
    Mittlere Schwingungsamplituden, derBastiansen-Morino-Schrumpfungseffekt und thermodynamische Größen einiger isotopenmarkierter Moleküle des Kohlentrioxids (1968)
    Springer
    Monatshefte für Chemie 99 (1968), S. 473-483 
    Details
    ISSN: 1434-4475
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Abstract Mean amplitudes of vibration for the bonded as well as nonbonded atom pairs andBastiansen-Morino shrinkage effect for the isotopic species of carbon trioxide such as12C16O3,12C18O3, and13C16O3 have been computed at the temperaturesT=298° K andT=500° K by the group theoretical method employing the symmetry coordinates. Molar thermodynamic functions have also been calculated for the temperature range 200–2000° K on the basis of a rigid rotator, harmonic oscillator model. Results are briefly discussed.
    Notes: Zusammenfassung Die mittleren Schwingungsamplituden gebundener und nichtgebundener Atompaare und derBastiansen-Morino-Schrumpfungseffekt isotopenmarkierter Moleküle des Kohlentrioxids, wie z. B.12C16O3,12C18O3 und13C16O3, wurden mit Hilfe der gruppentheoretischen Methode unter Verwendung von Symmetriekoordinaten für die TemperaturenT=298° K undT=500° K berechnet. Die molaren thermodynamischen Größen wurden für den Temperaturbereich von 200–2000° K unter Verwendung des Modells eines starren Rotators und eines harmonischen Oszillators berechnet. Die Resultate werden kurz besprochen.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00901195
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  • 9
    Electronic Resource
    Electronic Resource
    Conformational Stability, Raman and Infrared Spectra, Vibrational Assignment, and Ab Initio Calculations of Allyltrifluorosilane (1999)
    Springer
    Structural chemistry 10 (1999), S. 1-15 
    Details
    ISSN: 1572-9001
    Keywords: Conformational stability ; structural parameters ; infrared and Raman intensities ; allyltrifluorosilane
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The Raman spectra (3500 to 30 cm−1) of allyltrifluorosilane, CH2CHCH2SiF3, in the liquid with quantitative depolarization ratios and solid states, and the infrared spectra (3500 to 30 cm−1) of the gas and solid have been recorded. Additionally, the mid-infrared spectra of the sample dissolved in liquified xenon as a function of temperature (−100° to −55°C) have been recorded. All of these data indicate there are two conformers, the more stable gauche rotamer and a very small amount of the cis conformer in the fluid states, but only the gauche form remains in the polycrystalline solid. The variable temperature studies of the infrared spectrum of the xenon solution indicate a relatively large enthalpy difference of 354±30 cm−1 (4.23±0.36 kJ/mol) between the conformers. The fundamental frequencies for the asymmetric (54 cm−1) and SiF3 (48 cm−1) torsions for the gauche conformer were observed in the far infrared spectrum, and from the SiF3 torsional frequency the barrier to internal rotation is calculated to have a value of 525 cm−1 (6.28 kJ/mol). A complete vibrational assignment is presented for the gauche conformer that is consistent with the predicted wavenumbers utilizing the force constants from ab initio MP2/6-31G* calculations. The optimized geometries, conformational stabilities, harmonic force fields, infrared intensities, Raman activities, depolarization ratios, and vibrational wavenumbers have been obtained from RHF/6-31G* and/or MP2/6-31G* ab initio calculations. These quantities are compared to the corresponding experimental quantities when appropriate as well as with corresponding results for some similar molecules.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1022061710477
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  • 10
    Electronic Resource
    Electronic Resource
    Spectra and Structure of Silicon-Containing Compounds. XXV. Raman and Infrared Spectra, r 0 Structural Parameters, Vibrational Assignment, and Ab Initio Calculations of Ethyl Chlorosilane-Si-d2 (1999)
    Springer
    Structural chemistry 10 (1999), S. 333-348 
    Details
    ISSN: 1572-9001
    Keywords: Structural parameters ; internal rotational barriers ; ab initio calculations ; ethyl chlorosilane
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The infrared (3200 to 400 cm−1) spectra of gaseous and solid and Raman (3200 to 20 cm−1) spectra of liquid and solid ethyl chlorosilane-Si-d2, CH3CH2SiD2Cl, have been recorded. Both the gauche and trans conformers have been identified in the fluid phases, but only the gauche conformer remains in the solid phase. Variable temperature (−105 to −150°C) studies of the infrared spectra of CH3CH2SiH2Cl dissolved in liquid krypton have been carried out. From these data, the enthalpy difference has been determined to be 78±11 cm−1 (0.93±0.13 kJ/mol), with the gauche conformer the more stable form. Utilizing the frequencies of the silicon-hydrogen stretches, from the chlorosilane-Si-d isotopomer, Si—H bond distances of 1.481 and 1.480 Å have been obtained for the gauche conformer and 1.481 Å for the trans conformer. Complete vibrational assignments are proposed for both isotopomers which are consistent with the predicted frequencies utilizing the force constants from ab initio MP2/6-31G(d) calculations. Both the infrared intensities and the Raman activities and depolarization values have been obtained from the ab initio calculations. Complete equilibrium geometries have been determined by ab initio calculations employing the 6-31(d), 6-311++G(d,p), and 6-311+G(2d,2p) basis sets with full electron correlation by the Moller–Plesset (MP) perturbation method to second order. Continuing the previously reported rotational constants from five different isotopomers and the ab initio predicted structural parameters, adjusted r 0 parameters have been calculated, which are compared to the corresponding r s parameters. The results are discussed and the theoretical values are compared to the experimental values when appropriate.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1022087310109
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