Conformations and Tautomerisation between (Z)-4-(hydroxyethyl) isochroman-1, 3-dione and and 4-acetyl-3-hydroxyisochroman-1-one: A computational study through Energy, Electron Distribution, Vibrational analysis and Hardness profiles

2021 ◽  
pp. 113486
Author(s):  
Abhijit Chakraborty ◽  
Goutam Dey
Keyword(s):  
Electron Distribution ◽  
Computational Study ◽  
Vibrational Analysis ◽  
Energy Electron

scholarly journals A computational study of the molecular and crystal structure and selected physical properties of octahydridosilasequioxane, (Si 2 O 3 H 2 ) 4 . II. Vibrational analysis

2011 ◽  
Vol 468 (2139) ◽  
pp. 851-870 ◽  
Author(s):  
C. J. H. Schutte ◽  
J. A. Pretorius
Keyword(s):  
Ir Spectra ◽  
Phonon Dispersion ◽  
Computational Study ◽  
Point Group ◽  
Low Frequency ◽  
Vibrational Analysis ◽  
Unit Cell ◽  
Molecular Spectra ◽  
Vibrational Modes ◽  
Free Molecule

A computational study of octahydridosilasequioxane, Si 8 O 12 H 8 , as a free molecule and when embedded in the unit cell R -3, Z =3, showed that the point group of the free molecule is indeed O h , but that its crystal symmetry is reduced to C 3i . Since the molecular and site-group symmetries influence the vibrational structure of a molecule, a full computational vibrational analysis of the isolated molecule and when embedded in the crystal lattice, is reported here. The analysis of the free molecular spectra given here agrees with that of its experimental infra-red (IR)-spectra and allows the assignment of all the vibrational modes, while the computed phonon dispersion of the crystal confirms the assignment of the internal vibrational modes of the molecule in the crystal. The computed and experimental IR spectra as well as Raman spectra show no indication of serious vibrational intermolecular coupling owing to the presence of multiple molecules in the unit cell. This may be the result of a weak intermolecular vibrational coupling in the solid state, which may feature in the low-frequency modes.

Sign in / Sign up

Export Citation Format

Share Document