@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.
Sinha , LeenaKumar , AmarendraNarayan , VijaySrivastava , Rajesh K. and Prasad , Onkar. (2011). 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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