ChemInform Abstract: AB INITIO CALCULATIONS OF THE EQUILIBRIUM GEOMETRY OF CIS AND TRANS METHYLGLYOXAL USING THE FORCE METHOD

1981 ◽  
Vol 12 (9) ◽  
Author(s):  
P. N. SKANCKE ◽  
C. THOMSON
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Equilibrium Geometry ◽  
Force Method ◽  
Cis And Trans

scholarly journals The Interaction of Water with cis and trans {Ru(bpy)2 (PTA)2 }2+ (PTA = 1,3,5-Triaza-7-phosphaadamantane) Studied by Neutron Scattering and Ab Initio Calculations

2019 ◽  
Vol 2019 (8) ◽  
pp. 1162-1169 ◽  
Author(s):  
Franco Scalambra ◽  
Nicole Holzmann ◽  
Leonardo Bernasconi ◽  
Silvia Imberti ◽  
Antonio Romerosa
Keyword(s):  
Ab Initio Calculations ◽  
Neutron Scattering ◽  
Ab Initio ◽  
Cis And Trans

The vibrational spectrum, barrier to internal rotation, and ab initio calculations of 2-chloropropane

1991 ◽  
Vol 69 (11) ◽  
pp. 1845-1856 ◽  
Author(s):  
J. F. Sullivan ◽  
Aiying Wang ◽  
Mei-Shiow Cheng ◽  
J. R. Durig
Keyword(s):  
Vibrational Spectrum ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Internal Rotation ◽  
Far Infrared ◽  
Basis Sets ◽  
Equilibrium Geometry ◽  
Coupling Term ◽  
Hartree Fock ◽  
Experimental Values

The Raman spectra (3200–50 cm−1) of gaseous, liquid, and solid 2-chloropropane-d3 (isopropyl-d3 chloride), CH3(CD3)CHCl, and the infrared spectra (3200–50 cm−1) of the gas and solid have been recorded. The torsional transitions observed in the far infrared spectrum of the gaseous sample recorded at a resolution of 0.10 cm−1 between 265 and 135 cm−1 were analyzed in terms of the semirigid rotor model. An effective barrier of 1378 ± 4 cm−1 (3.94 ± 0.01 kcal/mol), cosine–cosine coupling term of 166 ± 10 cm−1 (0.47 ± 0.03 kcal/mol), and sine–sine coupling term of −173 ± 1 cm−1 (−0.49 ± 0.01 kcal/mol) were determined by fitting ten observed frequencies arising from the CH3 and CD3 torsions. The assignment of the 27 fundamentals is given and discussed. A complete equilibrium geometry, barrier to internal rotation, and vibrational frequencies have been determined by ab initio Hartree–Fock gradient calculations employing either 3-21G* or 6-31G* basis sets for both the d0 and d3 species. These calculated results are compared to the experimental values as well as to the corresponding quantities for some similar molecules. Key words: 2-chloropropane, vibrational spectrum; ab initio calculations; barrier to internal rotation.

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