Volume 2, Issue 3
Electronic Structure, Electric Moments and Vibrational Analysis of 3-(2-Methoxyphenoxy) Propane-1,2-Diol by Ab Initio and Density Functional Theory

Leena Sinha, Amarendra Kumar, Vijay Narayan, Rajesh K. Srivastava & Onkar Prasad

J. At. Mol. Sci., 2 (2011), pp. 212-224.

Published online: 2011-02

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  • 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.

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COPYRIGHT: © Global Science Press

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prasad_onkar@lkouniv.ac.in (Onkar Prasad)

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@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} }
TY - JOUR T1 - Electronic Structure, Electric Moments and Vibrational Analysis of 3-(2-Methoxyphenoxy) Propane-1,2-Diol by Ab Initio and Density Functional Theory AU - Sinha , Leena AU - Kumar , Amarendra AU - Narayan , Vijay AU - Srivastava , Rajesh K. AU - Prasad , Onkar JO - Journal of Atomic and Molecular Sciences VL - 3 SP - 212 EP - 224 PY - 2011 DA - 2011/02 SN - 2 DO - http://doi.org/10.4208/jams.012111.022311a UR - https://global-sci.org/intro/article_detail/jams/8148.html KW - Density functional theory, frontier orbital energy gap, first static hyperpolarizability. AB -

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.

Leena Sinha, Amarendra Kumar, Vijay Narayan, Rajesh K. Srivastava & Onkar Prasad. (2019). Electronic Structure, Electric Moments and Vibrational Analysis of 3-(2-Methoxyphenoxy) Propane-1,2-Diol by Ab Initio and Density Functional Theory. Journal of Atomic and Molecular Sciences. 2 (3). 212-224. doi:10.4208/jams.012111.022311a
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