@Article{JAMS-2-212, author = {Sinha , LeenaKumar , AmarendraNarayan , VijaySrivastava , Rajesh K. and Prasad , Onkar}, title = {Electronic Structure, Electric Moments and Vibrational Analysis of 3-(2-Methoxyphenoxy) Propane-1,2-Diol by Ab Initio and Density Functional Theory}, journal = {Journal of Atomic and Molecular Sciences}, year = {2011}, volume = {2}, number = {3}, pages = {212--224}, abstract = {

The molecular properties and harmonic wavenumbers of 3-(2-methoxyphenoxy) propane-1,2-diol have been calculated using ab initio and density functional theory. The polarizability and first static hyperpolarizability of the title molecule have been calculated at different basis sets. In general a good agreement between experimental and calculated normal modes has been observed. The frontier orbital and molecular electrostatic potential surface study has also been employed to understand the active sites of 3-(2-methoxyphenoxy) propane-1,2-diol.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.012111.022311a}, url = {http://global-sci.org/intro/article_detail/jams/8148.html} }