Structural Preferences and Vibrational Analysis of 2-Hydroxy-2-methyl-1-phenylpropan-1-one: A Computational and Infrared Spectroscopic Research | Zendy

O. Belaidi | Zendy; Tewfik Bouchaour | Zendy; Ulrich Maschke | Zendy

Open Access

Structural Preferences and Vibrational Analysis of 2-Hydroxy-2-methyl-1-phenylpropan-1-one: A Computational and Infrared Spectroscopic Research

Author(s) -

O. Belaidi,

Tewfik Bouchaour,

Ulrich Maschke

Publication year - 2013

Publication title -

journal of structures

Language(s) - English

Resource type - Journals

eISSN - 2356-766X

pISSN - 2314-6494

DOI - 10.1155/2013/942302

Subject(s) - infrared , molecule , ab initio , basis set , infrared spectroscopy , chemistry , density functional theory , fourier transform infrared spectroscopy , homo/lumo , computational chemistry , ab initio quantum chemistry methods , fourier transform , molecular vibration , potential energy , molecular physics , charge density , analytical chemistry (journal) , atomic physics , physics , optics , organic chemistry , quantum mechanics

The Fourier transform infrared (FTIR) spectrum of 2-hydroxy-2-methyl-1-phenylpropan-1-one has been measured in the region 4000–700 . The most stable conformation of title molecule was found after a careful potential energy surfaces study. The molecular geometry, vibrational frequencies, and infrared intensities have been calculated by using ab initio HF and density functional theory calculation B3LYP with 6-311+ basis set. Scaled frequencies and potential energy distribution were calculated for band assignment. We found an excellent agreement between the experimental and the simulated spectra. Energy gap between HOMO and LUMO explains the eventual charge transfer interactions taking place within the molecule

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