Isotopic Product Rule Research Articles

A new derivation for the Teller—Redlich isotopic product rule

A straightforward proof of the Teller—Redlich isotopic product rule which is based on the explicit form of the determinant of the kinetic energy matrix expressed in terms of nuclear masses and corresponding moments of inertia is given.

Vibrational spectra and thermodynamic properties of thiazole, 2-aminothiazole, 2-amino-[2H]-thiazole and 2-amino-[2H2]-thiazole

Infrared and Raman spectra of thiazole have been reinvestigated with new assignments of overtone and combination bands being proposed. Infrared spectra in the solid phase and in different solutions for 2-aminothiazole and 2-amino-[2H2]-thiazole, as well as Raman spectrum of microcrystalline powder for 2-aminothiazole were also studied and a general assignment for all the observed bands have been proposed. The present assignment satisfies the isotopic product rule for i.r. fundamentals. On this basis thermodynamic functions have been computed.

ChemInform Abstract: Isotopic Product Rule for Solid State Lithium Nitrate.

TheTeller-Redlich type isotopic product rule within the harmonic approximation is found to be satisfactorily applicable to solid state vibrations of anhydrous lithium nitrate,6LiNO3 and7LiNO3.

Isotopic product rule for solid state lithium nitrate

TheTeller-Redlich type isotopic product rule within the harmonic approximation is found to be satisfactorily applicable to solid state vibrations of anhydrous lithium nitrate,6LiNO3 and7LiNO3.

15N isotopic effects on the Raman spectra of tribromoacetonitrile

Abstract[15N]Tribromoacetonitrile was synthesized with an isotopic content of 99.4% and its Raman spectrum was recorded in the range 4000–50 cm−1; depolarization ratios were also measured. The isotopic shifts arising from 15N were determined and interpreted. The fundamental vibrations of Br3CCN and also some overtones, combinations and difference bands were assigned. The molecular structure of tribromoacetonitrile was studied employing GAUSSIAN‐ 82 ab initio theoretical calculations and the Teller‐Redlich isotopic product rule was applied by assuming the following geometrical parameters: CN = 1.163 Å, CC = 1.479Å, BrC = 1.950Å, <BrCBr = 110.33° and <CCBr = 108.58°.

Isotopic Product Rule for Solid State Lithium Oxalate

Abstract The Teller-Redlich type isotopic product rule was applied to solid state anhydrous lithium oxalate, 6Li2C2O4, and 7Li2C2O4 By assuming accidental degeneracies of some observed broad bands, the fundamental wavenumbers satisfactorily reproduced the isotopic product ratios calculated, even for the harmonic oscillator approximation.

15N Isotopic Effects on the Raman Spectra of Tribromoacetamide

Abstract 15N-Tribromoacetamide has been synthesized with an isotopic content of 99, 4%, its Raman spectra have been recorded in the range 4.000–50 cm−1. The isotopic shifts arising from 15N have been determined and interpreted. We have assigned the vibrational spectra of Br3CCONH2 and some overtones, combinations and difference bands. The molecular structure of tribromoacetamide has been studied employing the Ab Initio teoretical calculations and the Teller - Redlich isotopic product rule has been applied by assuming these geometrical parameters: rCN = 1.4623 A, rCC = 1.6014 A, rBrC = 1.9468 A, rCO = 1.2144 A, rNH = 1.0292 A, C-C-Br = 108.83320, C-C-0:118.2440, C-C-N:120.4137, C-N-H:110.45930

Vibrational spectra of [1H4]pyrazine and [2H4]pyrazine

Infrared and Raman spectra of [1H4]pyrazine and [2H4]pyrazine have been reinvestigated and a general assignment of all the observed bands is proposed which modifies some previous assignments of fundamental vibrations. The present assignment satisfies the isotopic product rule for i.r.- and Raman-active fundamentals. On this basis thermodynamic functions have been computed.

Vibrational spectra of tribromoacetonitrile and [15N] tribromoacetonitrile

AbstractThe IR and the low‐frequency Raman spectra of liquid tribromoacetonitrile and its 15N isotopic derivative were recorded and assigned on the basis of isotopic shifts and depolarization ratios. The isotopic product rule has been successfully applied by assuming a CNDO optimized geometry.

ChemInform Abstract: PROPERTIES AND APPLICATION OF THE REDUCED ISOTOPIC PRODUCT RULE FOR MOLECULAR VIBRATION FREQUENCIES

Chemischer InformationsdienstVolume 13, Issue 52 Physical Organic Chemistry ChemInform Abstract: PROPERTIES AND APPLICATION OF THE REDUCED ISOTOPIC PRODUCT RULE FOR MOLECULAR VIBRATION FREQUENCIES E. B. WILSON, E. B. WILSONSearch for more papers by this authorZ. SMITH, Z. SMITHSearch for more papers by this author E. B. WILSON, E. B. WILSONSearch for more papers by this authorZ. SMITH, Z. SMITHSearch for more papers by this author First published: December 28, 1982 https://doi.org/10.1002/chin.198252049AboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinkedInRedditWechat No abstract is available for this article. Volume13, Issue52December 28, 1982 RelatedInformation

Properties and application of the reduced isotopic product rule for molecular vibration frequencies

The well-known approximate separation of low molecular vibrational frequencies from high frequencies has in the past been combined with the Redlich-Teller isotopic product rule to split the latter into separate rules for the high and for the low frequencies ( reduced isotopic product rules). A number of variants and properties of these rules are discussed, along with some modifications applicable when redundant coordinates are involved. A discussion is given of the use of nonbonded distances instead of the related bond angles, and the employment of computer programs which calculate normal frequencies from postulated force constants. A comparison is made of the relative advantages of using these reduced product rules for testing assignments of observed vibration frequencies as opposed to the use of frequencies or frequency product ratios calculated from transferred force constants. Finally benzene, ethylene, methyl isocyanide, and cyclohexane are worked out as examples and some suggestions made of possible remaining uncertainties in the assigned fundamental frequencies.

Infrared and Raman spectra of crystalline hydrazinium monochloride

The infrared spectra in polarized radiation and the Raman spectra of crystalline N 2H 5Cl and N 2D 5Cl have been measured at −196°C. The assignment of the vibrational fundamentals is discussed and agreement with the isotopic product rule is obtained. The results can be interpreted assuming that the structure of the molecular ion departs from the staggered conformation.

15N isotopic effects on the infrared spectrum of urea ( 15NH 2CO 14NH 2 and 15NH 2CO 15NH 2)

Both molecules CO( 15NH 2) 2 and 15NH 2CO 14NH 2 were synthesized with a 95 % 15N isotopic content in the substituted positions. The isotopic shifts were measured and interpreted in the 4000-400 cm −1 region. Those of the 712 cm −1 and 527 cm −1 bands enabled us to assign them to the out-of-plane t(NH 2) b 2 and w(NH 2) b 2 vibrations, respectively; furthermore, the assignment of the 1055.3 cm −1 band to the r(NH 2) b 1 vibrations is undoubtedly confirmed. The isotopic product rule and sum rule are in accordance with the proposed assignments.

The infrared spectra of borazine and its isotopic species. Assignment of the a 2″ fundamental modes

The infrared spectra of borazine, 10B-enriched borazine, B-denteroborazine, and N-deuteroborazine are presented. The assignments of earlier workers for the a 2″ fundamental vibrational modes are shown to be unsatisfactory, from considerations of band contours, isotopic product rule, and solid state spectra. A revised assignment satisfying the above considerations is proposed.

Raman and infrared spectra and normal coordinate treatments of the hypophosphite and the dideuterohypophosphite ions

Raman displacements, relative intensities, depolarization factors and infrared wave numbers have been obtained for the sodium, potassium, and barium salts of hypophosphorous and dideuterohypophosphorous acids, respectively, at room temperature. A critical examination of the data was made and the most probable values selected. Results of the normal coordinate treatments ( FG matrix method) on the basis of the C 2 v symmetry are given along with a satisfactory assignment of observed Raman and infrared bands. These results were found to be consistent with the isotopic product rule.