Refinement of the crystal structure of (RS)-carnitine hydrochloride

A single crystal of (RS)-carnitine hydrochloride has been obtained, and its crystal structure has been refined by an x-ray structural experiment.Tashkent Pharmaceutical Institute. Translated from Khimiya Prirodnykh Soedinenii, No. 6, pp. 842–844, November–December, 1991.     

High-Resolution Spectroscopy and Analysis of the nu(3) and nu(4) Fundamentals of Monoisotopic (70)GeF(4)

The first high-resolution study on germanium tetrafluoride is reported. We used a monoisotopic sample of (70)GeF(4). The FTIR spectra of the two infrared active fundamentals, namely the nu(4) (bending) and nu(3) (stretching) modes, were recorded at a temperature of ca. 210 K and a resolution (1/maximum optical path difference) of 0.0031 and 0.0023 cm(-1), respectively. These spectra were analyzed using the STDS software developed in Dijon. In both cases, we obtained a fit with a root mean square better than 1x10(-3) cm(-1). Both bands show very regular structures with no detectable perturbation. Copyright 2001 Academic Press.     

Radiofrequency, Centimeter-Wave, Millimeter-Wave, and Infrared Spectra of SiHF(3): Investigation of the Ground, v(4) = 1, and v(6) = 1 Vibrational States

The present paper deals with the analysis of the microwave, millimeter-wave, and infrared spectra of (28)SiHF(3) in its ground, v(6) = 1 and v(4) = 1 excited states. The former was observed up to 1055 GHz leading to the determination of one octic centrifugal distortion constant, L(J) = -0.0749(55) μHz. Furthermore the interaction term ||h(3,GS) || = 1.1032(70) mHz has been fitted from splittings of six K = 3 lines. The excited states have been regarded as isolated ones. This enabled fits according the Q-, D-, and QD-reduction schemes proposed by E. I. Lobodenko, O. N. Sulakshina, V. I. Perevalov, and Vl. G. Tyuterev, (J. Mol. Spectrosc. 126, 159-170 (1987)) and further developed by J. K. G. Watson, C. Gerke, H. Harder, and K. Sarka, (J. Mol. Spectrosc. 187, 131-141 (1997)) and Harder (J. Mol. Spectrosc. 194, 145 (1999)). A multiple fit analysis was performed confirming the assumption that the excited states are not affected by intervibrational resonances. Finally the millimeter spectrum of (29)SiHF(3) and (30)SiHF(3) in their ground state was also measured up to 460 GHz and accurate rotational and centrifugal distortion parameters were derived. Copyright 2000 Academic Press.     

High-Resolution Spectrum and Rovibrational Analysis of the nu(2)/nu(5) Dyad of D(3)SiF near 700 cm(-1)

The nu(2) (A(1), 710.157 cm(-1)) and nu(5) (E, 701.717 cm(-1)) fundamental bands of D(3)(28)SiF have been studied by FTIR spectroscopy with a resolution of 2.4 x 10(-3) cm(-1). We assigned 1648 lines for the parallel band (J(max) = 50, K(max) = 21), 4279 for the perpendicular band (J(max) = 52, K(max) = 27), and in addition 671 perturbation-allowed transitions (J(max) = 50, K(max) = 12). The nearly degenerate v(2) = 1 and v(5) = 1 states are linked by (DeltaK = +/-1, Deltal = +/-1) and (DeltaK = +/-2, Deltal = -/+1) interactions, while the l(5) = +/-1 levels of nu(5) interact also by l(2, -1), l(2, 2), and l(2, -4) interactions. The first model with 36 free parameters, taking into account all these resonances through a nonlinear least-squares program, gave standard deviations of 1.56 x 10(-4) cm(-1) for 5997 nonzero-weighted IR data and 138 kHz for 8 MW data from the literature. The second model, in which the main Coriolis term was constrained to a force field value, used 37 parameters and gave similar standard deviations. A new determination of the A(0) and D(0)(K) ground state parameters was performed by two methods: either using differences between "forbidden" transitions differing by 3 in K or letting A(0) and D(0)(K) free in the global fit. The values obtained are fully compatible with those obtained previously by the "loop method." Copyright 2000 Academic Press.     

The ν1, ν2, and ν3 Band Systems of 3-Isocyano-2-propynenitrile (NCCCNC): Comparison with the ν4 System of Dicyanoacetylene

The hot bands in the ν₁, ν₂, and ν₃ band systems of NC-CC-NC (3-isocyano-2-propynenitrile) have been investigated and transitions from nv₉-levels with n up to 4 have been identified. Two weak bands have also been observed in the gas phase infrared spectrum at 2157 and 2410 cm⁻¹, of which the latter is probably 2v₄. A preliminary investigation of some analogous hot bands in the v₄ band system of the related molecule NC-CC-CN (dicyanoacetylene) is also reported.     

Refinement of the crystal structure of (RS)-carnitine hydrochloride

A single crystal of (RS)-carnitine hydrochloride has been obtained, and its crystal structure has been refined by an x-ray structural experiment.     

Cyanoisocyanoacetylene,N≡C−C≡C−N≡C

Vacuum pyrolysis of the precursor complex [(CO)₅Cr(CN−CCl=CF−CN)] resulted in the isolation and structure elucidation by molecular spectroscopy of isomer 1 . According to ab initio calculations 1 is 109 kJ mol⁻¹ less stable than NC−C≡C−CN, which has been known for some time. An accurate equilibrium structure for 1 has been determined with mixed experimental and theoretical methods.     

Analysis of FTIR spectra of CH2 79Br35Cl; the ν3 and ν9 fundamentals

The infrared spectrum of isotopically pure CH₂ ⁷⁹BrCl has been recorded at a resolution of 0.0025?cm^?1 and 0.0023?cm^?1 (FWHM) in the range 600–1600?cm^?1 with a Bruker IFS 120 HR Fourier transform spectrometer in Wuppertal. Here we report the full rotational analysis of the ν₃ and ν₉ fundamentals of the most abundant species CH₂ ⁷⁹Br³⁵Cl . Improved ground state constants, up to quartic terms, have been obtained from ground state combination differences (GSCD) involving transitions of the fundamentals ν₃, ν₄, ν₅ and ν₉. Both ν₃ and ν₉ transitions were fitted to a Watson-type Hamiltonian in the S-reduction, yielding accurate molecular constants for the ν₃ and ν₉ excited states. Small local perturbations were observed in both bands. Prominent features in the spectra were assigned to the ν₃ and ν₉ fundamentals of the CH₂ ⁷⁹Br³⁷Cl isotopic species and the hot-bands ν₃+ν₆???ν₆ and ν₉+ν₆???ν₆ of CH₂ ⁷⁹Br³⁵Cl.