UGC Approved Journal no 63975

ISSN: 2349-5162 | ESTD Year : 2014
Call for Paper
Volume 9 | Issue 1 | January 2022

JETIREXPLORE- Search Thousands of research papers



WhatsApp Contact
Click Here

Published in:

Volume 6 Issue 6
June-2019
eISSN: 2349-5162

UGC and ISSN approved 7.95 impact factor UGC Approved Journal no 63975

7.95 impact factor calculated by Google scholar

Unique Identifier

Published Paper ID:
JETIR1908D55


Registration ID:
310342

Page Number

1232-1251

Share This Article


Jetir RMS

Title

Structural, Vibrational, NBO –UV, NMR and Molecular Docking Studies on 2,4 -Dicholoro phenoxy acetic acid using DFT Methods

Abstract

FT-IR (4000-500 cm-1) and FT-Raman (4000-100 cm-1) spectra of 2,4 -Dicholoro phenoxy acetic acid in the liquid phase were recorded and vibrational modes were discussed. 13C and 1H NMR spectra were recorded in the CDCl3 (deuterated chloroform) solvent phase and the UV-Visible spectrum (400-200 nm) in the Ethanol phase and the results are analyzed based on the charge distribution and donor-acceptor molecular orbitals respectively. To study the molecular geometries and vibrational frequencies the optimized molecular structure was used which was predicted by the B3LYP/6-311++G (d,p) level. The electronic properties arising due to the interaction of frontier orbital emphasizes the modification of the chemical properties of the compound through the reaction path. Charge distributions using Mulliken population, NBO analysis helps to locate the intermolecular electronic interactions.

Key Words

FT-IR, FT-Raman, NMR, UV analysis, B3LYP

Cite This Article

"Structural, Vibrational, NBO –UV, NMR and Molecular Docking Studies on 2,4 -Dicholoro phenoxy acetic acid using DFT Methods", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.6, Issue 6, page no.1232-1251, June-2019, Available :http://www.jetir.org/papers/JETIR1908D55.pdf

ISSN


2349-5162 | Impact Factor 7.95 Calculate by Google Scholar

An International Scholarly Open Access Journal, Peer-Reviewed, Refereed Journal Impact Factor 7.95 Calculate by Google Scholar and Semantic Scholar | AI-Powered Research Tool, Multidisciplinary, Monthly, Multilanguage Journal Indexing in All Major Database & Metadata, Citation Generator

Cite This Article

"Structural, Vibrational, NBO –UV, NMR and Molecular Docking Studies on 2,4 -Dicholoro phenoxy acetic acid using DFT Methods", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.6, Issue 6, page no. pp1232-1251, June-2019, Available at : http://www.jetir.org/papers/JETIR1908D55.pdf

Publication Details

Published Paper ID: JETIR1908D55
Registration ID: 310342
Published In: Volume 6 | Issue 6 | Year June-2019
DOI (Digital Object Identifier):
Page No: 1232-1251
Country: -, -, India .
Area: Engineering
ISSN Number: 2349-5162


Preview This Article


Downlaod

Click here for Article Preview

Download PDF

Downloads

000199

Print This Page

Current Call For Paper

Jetir RMS