VIBRATIONAL ANALYSIS, CONFORMATIONAL STABILITY, FORCE CONSTANTS, INTERNAL ROTATION BARRIERS, MP2=FULL AND DFT CALCULATIONS OF 1,3-DIMETHYLURACIL TAUTOMERS

2016 ◽  
Vol 57 (1) ◽  
Keyword(s):  
Dft Calculations ◽  
Internal Rotation ◽  
Conformational Stability ◽  
Vibrational Analysis ◽  
Force Constants

Reinvestigation of benzothiazoline-2-thione and 2-mercaptobenzothiazole tautomers: Conformational stability, barriers to internal rotation and DFT calculations

2008 ◽  
Vol 868 (1-3) ◽  
pp. 27-36 ◽  
Author(s):  
Tarek A. Mohamed ◽  
Ahmed M. Mustafa ◽  
Wajdi M. Zoghaib ◽  
Mahmoud S. Afifi ◽  
Rabei S. Farag ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Internal Rotation ◽  
Conformational Stability ◽  
Barriers To Internal Rotation

Vibrational Analysis of Some Substituted Methylbenzenes Part II. Transferability of Force Constants—The Case of Tetra-, Tri-methylbenzenes and Nitro-para-toluidine

2011 ◽  
Author(s):  
B. Venkatram Reddy ◽  
Jai Kishan Ojha ◽  
G. Ramana Rao ◽  
P. Predeep ◽  
Mrinal Thakur ◽  
...  
Keyword(s):  
Vibrational Analysis ◽  
Force Constants

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.

Conformational Stability from Rare Gas Solutions,r0Structural Parameters, Barriers to Internal Rotation, and Ab initio Calculations for Vinyl Silyl Fluoride

2009 ◽  
Vol 113 (8) ◽  
pp. 1653-1662 ◽  
Author(s):  
Yasser E. Nashed ◽  
Mohammad A. Qtaitat ◽  
Chao Zheng ◽  
Xiaohua Zhou ◽  
Gamil A. Guirgis ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Internal Rotation ◽  
Conformational Stability ◽  
Rare Gas ◽  
Barriers To Internal Rotation ◽  
Rare Gas Solutions
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