Vibrational analysis, conformational stability, force constants, barriers to internal rotations, RHF, MP2 and DFT calculations oftrans,trans-2,4-hexadiene

2004 ◽  
Vol 35 (10) ◽  
pp. 869-878 ◽  
Author(s):  
Tarek A. Mohamed ◽  
Mohamed M. Abo Aly
Keyword(s):  
Dft Calculations ◽  
Conformational Stability ◽  
Vibrational Analysis ◽  
Force Constants ◽  
Internal Rotations

Infrared spectrum, potential constants, and structure of thio-thionyl fluoride

1965 ◽  
Vol 18 (5) ◽  
pp. 627 ◽  
Author(s):  
RD Brown ◽  
GP Pez ◽  
MF O'Dwyer
Keyword(s):  
Electronic Structure ◽  
Infrared Spectrum ◽  
Thermodynamic Functions ◽  
Vibrational Analysis ◽  
Force Constants ◽  
Normal Coordinate ◽  
Infrared Data

An investigation of the infrared spectrum of gaseous thio-thionyl fluoride (SSF2) results in the following assignment of fundamentals: A': v1 760.5�0.2cm-1, v2 718.5�0.2 cm-1, v3 411.2�0.4cm-1, v4 364.1�0.3 cm-1. A": v5 692.3�0.8cm-1, v6 337.6�0.4 cm-1. A normal coordinate vibrational analysis has been performed and a set of ten force constants evaluated. Some conclusions are given regarding the electronic structure of SSF2. Thermodynamic functions based on the usual assumptions have been calculated for SSF2. A set of potential constants has been evaluated for disulphur monoxide, SSO, using the available infrared data.

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