@Article{JAMS-2-3,
author = {Sinha, Leena and Kumar, Amarendra and Vijay, Narayan and Srivastava, 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 = {<p style="text-align: justify;">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.</p>},
issn = {2079-7346},
doi = {https://doi.org/10.4208/jams.012111.022311a},
url = {https://global-sci.com/article/74415/electronic-structure-electric-moments-and-vibrational-analysis-of-3-2-methoxyphenoxy-propane-12-diol-by-ab-initio-and-density-functional-theory}
}