Record Details

<strong>Comparative DFT study on reactivity, acidity and vibrational spectra of halogen substituted phenylacetic acids</strong>

Online Publishing @ NISCAIR

View Archive Info
 
 
Field Value
 
Authentication Code dc
 
Title Statement <strong>Comparative DFT study on reactivity, acidity and vibrational spectra of halogen substituted phenylacetic acids</strong>
 
Added Entry - Uncontrolled Name Srivastava, Ambrish K.; Lucknow University
Baboo, Vikas
Narayana, B.
Sarojini, B. K.
misra, neeraj ; LUcknow University
Council of Scientific and Industrial Research, India
 
Uncontrolled Index Term atomic and molecular physics
Phenylacetic Acid; Halogen substitution; Reactivity; Acidity; DFT; FTIR
 
Summary, etc. <strong>A detailed first principle study on the three halogenated phenylacetic acid i.e. 2-(2-halophenyl)acetic acid where –halo=fluoro/chloro/bromo has been carried out. The calculated structural properties show close resemblance with the crystallographic data. The reactivity of molecules using various descriptors –local such as fukui functions, local softness and electrophilicity as well as –global i.e. electronegativity, hardness, HOMO-LUMO gap etc. along with acidity of the same are calculated and discussed. The vibrational spectra of chloro-and bromo-substituted molecules are calculated and compared with those obtained with experimental FTIR method while that of fluoro-substituted is predicted theoretically.</strong>
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2015-06-16 10:51:31
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJPAP/article/view/1955
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 52, ##issue.no## 8 (2014): Indian Journal of Pure & Applied Physics
 
Language Note en
 
Terms Governing Use and Reproduction Note Except where otherwise noted, the Articles on this site are licensed under Creative Commons License: CC Attribution-Noncommercial-No Derivative Works 2.5 India © 2015. The Council of Scientific &amp; Industrial Research, New Delhi.