ChemInform Abstract: The Experimental Vibrational Spectra, Vibrational Assignment, and Normal Coordinate Analysis of Thiirane-h4 and -d4 and cis- and trans-1,2-Dideuteriothiirane: Ab initio Theoretical IR Spectra of Thiirane, Thiirene, and Isotopically Su

1986 ◽  
Vol 17 (31) ◽  
Author(s):  
W. D. ALLEN ◽  
J. E. BERTIE ◽  
M. V. FALK ◽  
B. A. JUN. HESS ◽  
G. B. MAST ◽  
...  
Keyword(s):  
Ir Spectra ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Normal Coordinate Analysis ◽  
Vibrational Assignment ◽  
Normal Coordinate ◽  
Cis And Trans

Über die Koordinationspolymeren M(II)[Pt(CN)6], II Schwingungsspektren und Kraftkonstanten / Coordination Polymers M(II)[Pt(CN)6], II Vibrational Spectra and Force Constants

1975 ◽  
Vol 30 (9-10) ◽  
pp. 669-676 ◽  
Author(s):  
Hans Siebert ◽  
Manfred Weise
Keyword(s):  
Ir Spectra ◽  
Force Constant ◽  
Raman Spectra ◽  
Coordination Polymers ◽  
Vibrational Spectra ◽  
Normal Modes ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Ligand Field ◽  
Normal Coordinate

The IR spectra (33-4000 cm-1) and the RAMAN spectra (0-2500 cm-1) of the complexes M(II)[Pt(CN)6] (M = Mg, Ca, Cr, Mn, Fe, Co, Ni, Cu, Zn, Cd) have been recorded. In the region 33-300 cm-1, the IR spectra of the isotopic compounds with 64Zn and 68Zn68Zn and with 58Ni and 62Ni have been obtained. The observed frequencies are assigned to the normal modes of the lattices.A normal coordinate analysis has been carried out for the above coordination polymers. The force constants of the Pt(CN)6 moiety are with one exception identical with those obtained for the isolated ion. The CN valency force constant is slightly shifted to higher values. The valency force constants of the coordinative bonds M(II)-N are in the range 0,1-1 mdyn/Å. This variability is considered to stem primarly from ligand field effects.

ab-initio-Rechnungen, Schwingungsspektren und Normalkoordinatenanalyse von closo-[B6H5F]2– / ab initio Calculations, Vibrational Spectra, and Normal Coordinate Analysis of closo-[B6H5F]2–

1997 ◽  
Vol 52 (4) ◽  
pp. 443-448 ◽  
Author(s):  
B. Steuer ◽  
H. Thomsen ◽  
W. Preetz
Keyword(s):  
Ab Initio ◽  
Vibrational Spectra ◽  
Structural Parameters ◽  
Normal Coordinate Analysis ◽  
Structure Parameters ◽  
Theoretical Level ◽  
Normal Coordinate ◽  
Valence Force Field ◽  
Ab Initio Structure ◽  
Good Agreement

Abstract The structural parameters of closo-[B6H5F]2- with C4v symmetry have been determined by MP2/6-31G* optimization. They reveal typical B-F and B-B bond lenghts of 143.4 and 172.5 -173.9 pm, respectively. A frequency analysis at the same theoretical level has been performed. The vibrational spectra of [B6H5F]2- labelled with 10B, 11B and D have been additionally assigned by normal coordinate analysis based on a modified valence force field using the ab initio structure parameters. With a set of 10 force constants (e.g. fd(BB)=1.92, fd(BF)=5.25 mdyn/Å) a good agreement between observed and calculated frequencies can be achieved. The results correspond with the scaled (Fscale=0.97) ab initio frequencies and assignments.

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