Condensed-Phase Effects on the Structural Properties of C6H5CN−BF3and (CH3)3CCN−BF3:  IR Spectra, Crystallography, and Computations

2005 ◽  
Vol 109 (36) ◽  
pp. 8199-8208 ◽  
Author(s):  
J. A. Phillips ◽  
D. J. Giesen ◽  
N. P. Wells ◽  
J. A. Halfen ◽  
C. C. Knutson ◽  
...  
Keyword(s):  
Ir Spectra ◽  
Structural Properties ◽  
Condensed Phase

Condensed-Phase Effects on the Structural Properties of FCH2CN–BF3 and ClCH2CN–BF3: A Matrix-Isolation and Computational Study

2013 ◽  
Vol 117 (39) ◽  
pp. 11687-11696 ◽  
Author(s):  
Amanda R. Buchberger ◽  
Samuel J. Danforth ◽  
Kaitlin M. Bloomgren ◽  
John A. Rohde ◽  
Elizabeth L. Smith ◽  
...  
Keyword(s):  
Structural Properties ◽  
Condensed Phase ◽  
Computational Study ◽  
Matrix Isolation

Platinum(II) and magnesium(II) nucleotide complexes. Synthesis, FT-ir spectra, and structural properties

1983 ◽  
Vol 61 (8) ◽  
pp. 1813-1822 ◽  
Author(s):  
H. A. Tajmir-Riahi ◽  
T. Theophanides
Keyword(s):  
Water Molecule ◽  
Ir Spectra ◽  
Metal Ions ◽  
Structural Properties ◽  
Acidic Solution ◽  
Neutral Solution ◽  
Metal Bonding ◽  
Ft Ir ◽  
Cis And Trans ◽  
Chemical Evidence

Guanosine-5′-monophosphate (5′-GMP) reacts with Pt(II) and Mg(II) metal ions to give complexes of the type Pt(5′-GMP)nCl2•xH2O, cis- and trans-[Pt(NH3)2(5′-GMP)2]Cl2•xH2O and Mg(5'-GMP2)•xH2O, where n = 1, 2, 3, 4 and x = 4–10.Spectroscopic and chemical evidence showed marked similarities with those of the structurally known N7-bonded 5′-GMP complexes of Mn(II), Co(II), Ni(II), Cu(II), and Cd(II) metal ions. Therefore, Pt(II) and Mg(II) are also found to be N7-bonded in these series of nucleotide complexes.The direct phosphate coordination was observed in Mg(II) nucleotide complexes obtained from acidic solution, whereas Mg(II) complexes prepared from neutral solution showed no direct phosphate–Mg(II) interaction. Pt(II) complexes exhibited no direct phosphate metal bonding, while the possibility of an indirect Pt(II)–phosphate interaction through a hydrogen-bonded water molecule can be proposed here.

Structural properties of CH3CN–SO2 in the gas phase and condensed-phase media via density functional theory and infrared spectroscopy

2009 ◽  
Vol 919 (1-3) ◽  
pp. 312-320 ◽  
Author(s):  
Audrey A. Eigner ◽  
John P. Wrass ◽  
Elizabeth L. Smith ◽  
Christopher C. Knutson ◽  
James A. Phillips
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Gas Phase ◽  
Structural Properties ◽  
Condensed Phase ◽  
Density Functional ◽  
Functional Theory

Static vs dynamic DFT prediction of IR spectra of flexible molecules in the condensed phase: The (ClCF 2 CF(CF 3 )OCF 2 CH 3 ) liquid as a test case

2017 ◽  
Vol 183 ◽  
pp. 195-203
Author(s):  
Daria Ruth Galimberti ◽  
Alberto Milani ◽  
Marie-Pierre Gaigeot ◽  
Stefano Radice ◽  
Claudio Tonelli ◽  
...  
Keyword(s):  
Ir Spectra ◽  
Condensed Phase ◽  
Test Case ◽  
Flexible Molecules

Examinations of the Matrix Isolation Fourier Transform Infrared Spectra of Organic Compounds: Part XVI

1989 ◽  
Vol 43 (6) ◽  
pp. 1008-1016 ◽  
Author(s):  
W. M. Coleman ◽  
Bert M. Gordon
Keyword(s):  
Fourier Transform ◽  
Ir Spectra ◽  
Vapor Phase ◽  
Infrared Spectra ◽  
Condensed Phase ◽  
Matrix Isolation ◽  
Absorption Bands ◽  
Argon Matrix ◽  
The Matrix ◽  
The Impact

Information concerning the matrix isolation Fourier transform infrared spectra of a series of alkanes, esters, lactones, lactams, phenols, alcohols, amides, alkenes, and ketones is presented. A comparison between the characteristics of the spectra in two matrices (argon and xenon) as well as in the absence of any matrix (bare gold disk) is drawn. The impact of these matrices on the characteristics of the IR spectra is compared with the impact observed when spectra are gathered in the vapor phase as well as the condensed phase/solid state. For the majority of compounds studied, the major absorption bands of each class of compound fall between higher values for the vapor phase and lower values for the condensed phase when either argon or xenon is used as the matrix gas. The few exceptions are discussed. The absorption bands found in the xenon matrix are usually at a lower energy than are comparable bands in the argon matrix. In most all cases, the values of absorptions for compounds on the bare disk were lower than the comparable values found in the argon matrix. These results represent the first extensive study at 10 K of the effect of different matrix gas hosts and document the proposal that preconceptions of noble gases as inert hosts for the examination of FT-IR spectra at low temperature are not valid.

Boron and Phosphorus Ion Implantation In a-SixC1−x:H Thin Films

1994 ◽  
Vol 336 ◽  
Author(s):  
R. Rizzoli ◽  
R. Galloni ◽  
C. Summonte ◽  
F. Demichelis ◽  
C.F. Pirrp ◽  
...  
Keyword(s):  
Thin Films ◽  
Ion Implantation ◽  
Ir Spectra ◽  
Structural Properties ◽  
Annealing Temperature ◽  
Urbach Energy ◽  
Energy Gap ◽  
Defect Density ◽  
Electrical Characteristics ◽  
Optimum Annealing Temperature

ABSTRACTIn this paper we report results on the optoelectronic and structural properties of device-quality a-SixC1−x:H intrinsic films with energy gap of 1.94 eV and Urbach energy of 70 MeV, grown by PECVD of SiH4+CH4 Mixture, which have been doped by means of boron or phosphorus ion implantation. Doping levels varied in the range 1018 to 5×1020 atoms/cm3. The behaviour of electrical characteristics, as well as energy gap and defect density, Measured on samples annealed in the range 150–400°C, showed that the optimum annealing temperature for the recovery of radiation damage is in the range 250–270°C independent of the implanted dose. Our results also show that after ion implantation and annealing, an increase of the SiH bonds concentration is detected, which is associated to a decrease of the contribution of SiH2, SiCH3, and SiCH vibrations in IR spectra.

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