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8227888 
Journal Article 
Vibrational spectroscopic, electronic structure, natural bond orbital analysis and quantum chemical investigations of 4-methoxy-4-methyl-2-pentanone 
Jayaprakash, A; Arjunan, V; Mohan, S 
2013 
79 
3 
481-492 
English 
A complete vibrational spectroscopic assignment and analysis of 4-methoxy-4-methyl-2-pentanone has been carried out by using FTIR and FT-Raman spectral data. The fundamental vibrational modes have been proposed on the basis of peak positions, intensities and relative frequencies. The vibrational analysis were also calculated by quantum chemical calculations by hybrid density functional method (B3LYP) with 6-311++G∗∗ and cc-pVTZ basis sets. The observed and the calculated frequencies are found to be in good agreement with each other. The most stable geometry of the compound has been determined from the potential energy surface scan. The stable molecular geometry, energy, IR intensities, depolarization ratios and Raman activities are also computed. The electronic exchange interaction and charge delocalisation of the molecule have been determined by natural bond orbital (NBO) analysis. Molecular electrostatic surface potential (MESP), total electron density distribution and frontier molecular orbitals (FMO's) are constructed at B3LYP/6-311++G∗∗ level to understand the electronic properties. The electronic properties, such as HOMO and LUMO energies were computed by time-dependent DFT method. © Printed in India. 
4-Methoxy-4-methyl-2-pentanone; FT-Raman