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 - <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>