Chemical Reactivity, Dipole Moment and First Hyperpolarizability of Aristolochic Acid I

Authors

  • Bhawani Datta Joshi Department of Physics, Siddhanath Sc. Campus, Tribhuvan University, Mahendranagar

DOI:

https://doi.org/10.3126/jist.v21i1.16030

Keywords:

AA I, DFT, Chemical reactivity, MEP, Hyperpolarizability

Abstract

Aristolochic acids (AAs) have been used in the treatment of oedema in  Chinese herb medicine  since  long  ago. In this paper, molecular electrostatic potential, chemical reactivity  and non linear optical properties  of  aristolochic  acid  I  (AA  I)  have  been  analyzed  using  density  functional  theory  employing  6-311++G(d,p)  basis set.  The chemical reactivity of the molecule has been explained with the help of chemical reactivity descriptors, molar refractivity and the molecular electrostatic potential surface (ESP).  The calculated dipole moment and first order hyperpolarizability show that the molecule possesses non-linear optical property.

Journal of Institute of Science and Technology

Volume 21, Issue 1, August 2016, page: 1-9

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Published

2016-11-24

How to Cite

Joshi, B. D. (2016). Chemical Reactivity, Dipole Moment and First Hyperpolarizability of Aristolochic Acid I. Journal of Institute of Science and Technology, 21(1), 1–9. https://doi.org/10.3126/jist.v21i1.16030

Issue

Vol. 21 No. 1 (2016)

Section

Research Papers

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