Elixir Online Journal

CATEGORIES

Architecture and Design

Cement and Concrete Composites Historic Preservation Sustainable Architecture

Arts and Social Science

Literature Linguistics and Translation Social Science

Biomedical and Life Sciences

Applied Botany Applied Biology Aquaculture Bio-Physics Bio Technology Food Science Hormones and Signaling Semen Dilution and Freezing Biomedical Science and Technology

Business Administration, Management and Economics

Finance Management International Business Management Human Resource Management Marketing Management Management Arts Production Management Tourism Management Project Management

Chemistry and Materials Science

Applied Chemistry Chemical Physics Computational Chemistry Corrosion Chemical Physics Letters Organic Chemistry Optical Materials Nanocomposite Materials Semiconductor Materials Nanotechnology Liquid Crystal Technology Dye Chemistry Magnetic Materials

Discrete Mathematics and Cryptography

Applied Mathematics Cryptology Discrete Mathematics Statistics Advances in Pure Mathematics

Earth and Environmental Science

Agriculture Bio-Diversity Pollution Remote Sensing Meteorology Geoscience Infrastructure Management Horticultural Science

Engineering

Advanced Engineering Informatics Adoc Network Chemical Engineering Control Engineering Electrical Engineering Computer Science and Engineering Mechanical Engineering Network Engineering Power Electronics Engineering Thermal Engineering Nanosensors Image Processing Renewable Energy Engineering

Education

Educational Technology Leadership Management Psychology Social Studies Mathematics Education

Humanities and Law

Criminal Law International Law

Medical Science

Human-Physiology Pharmacy Virus Research Dentistry Forensic Serology

Physics and Astronomy

Advanced Powder Technology Crystal Growth Crystal Research Technology Polymer Space Science Vibrational Spectroscopy Ultrasonics Thin Film Technology Nuclear and Radiation Physics

Short Communication

Comments Criticism

Announcement

Editor-in-Chief

ISSUE

Current Issues

May2013

Past Issues

April 2013
March 2013
February 2013
January 2013
2012
2011

Vibrational spectroscopic investigation using HF and DFT analysis on the structure of 2, 6-dichloro benzyl chloride

Author:M.Arivazhagan and S.Shalini Packiam Kamala

Abstract:
In this work, the vibrational spectral analysis is carried out using FTIR and FT Raman spectroscopy in the range 400-4000cm-1 and 50-3500 cm-1, respectively, for the molecule 2-6-dichlorobenzyl chloride. The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on HF and DFT methods with 3-21 + G basis set. The complete vibrational assignment for different normal modes of the molecule is done. Mulliken population analysis, charge distributions, thermodynamic properties and HOMO-LUMO are also discussed. With the help of specific scaling procedure, an excellent agreement between observed and calculated frequencies has been made.