IJSRSET173474 | Received : 20 July 2017 | Accepted : 01 August July- 2017 | July-August-2017 [(3)5: 296-299 ] © 2017 IJSRSET | Volume 3 | Issue 5 | Print ISSN: 2395-1990 | Online ISSN : 2394-4099 Themed Section: Engineering and Technology 296 Vibrational (UV and NMR) Analysis of 4-(Trifluoromethoxy) benzylbromide by Density Functional Theory Calculations S.P. Saravanan a , A. Sankar b and K. Parimala c a Department of Chemistry, Vivekanandha Arts and Science College for Women, Sankari, India b Department of Chemistry, Kandaswami Kandar's College, P.Velur, India c Department of Physics, Vivekanandha College of Arts and Sciences for women (Autonomous), Namakkal, India ABSTRACT The energy and oscillator strength are calculated by time-dependent density functional theory (TD-DFT) with the experimental findings for 4-(Trifluoromethoxy) benzylbromide (TMB). 13 C and 1 H NMR chemical shifts results were also compared with the experimental values. Both UV and NMR shielding values calculated using LSDA method with 3-21G basis set. Keywords: TMB, NMR, LSDA. Corresponding Author: +91 9443828391 E-mail address: spschemistry1977@gmail.com (S.P. Saravanan) I. INTRODUCTION Benzyl bromide’s production and use as a foaming and frothing agent and in organic synthesis may result in its release to the environment through various waste streams. Benzyl bromide may be release to air in automobile exhaust from vehicles using leaded gasoline containing ethylene dibromide (a lead scavenger). If released to air, a vapor pressure of 0.45 mmHg at 25˚C indicates benzyl bromide will exist solely as a vapor in the ambient atmosphere. Vapor-phase benzyl bromide will be degraded in the atmosphere by reaction with photochemical-produced hydroxyl radicals; the half-life for this reaction in air is estimated to be 7 days. If released to soil, benzyl bromide is expected to have low mobility based upon an estimated Koc of 920. However, mobility in soil may be mitigated based on the hydrolysis of benzyl bromide in water. Benzyl bromide is expected to undergo chemical hydrolysis in water and moist soil based on a hydrolysis half-life of 79 min thus volatilization from water surfaces, bio concentration in aquatic organisms, and sorption to suspended solids and sediment are not expected to be important fate processes. Occupational exposure to benzyl bromide may occur through inhalation and dermal contact with this compound at workplaces where benzyl bromide is produced or used. Monitoring data indicated that the general population may have been exposed to benzyl bromide via inhalation of automobile exhaust from vehicles using leaded gasoline. Bromophenyl methane is also known as a bromotoluene or benzyl bromide. It is a corrosive clear, water insoluble liquid with a typical smell of paint thinners, redolent of the sweet smell of the related compound benzene. It can be prepared by the bromination of toluene at room temperature in air, using manganese (IV) oxide as a heterogeneous catalyst. It is used in organic synthesis for the introduction of the benzyl protecting group for alcohols and carboxylic acids. It is an aromatic hydrocarbon that is widely used as an industrial feed stock and as a solvent. It is also a common solvent, able to dissolve paints, paint thinners, many chemical reactants, rubber, painting ink, glues, lacquers, leather tanners, many disinfectants and a useful raw material for certain important products such as poly urethane foam, phenol and TNT. In addition, toluene can be used as fullerene indicator and an octant booster in gasoline fuels used in internal