COMPUTATIONAL STUDY OF CONCERTED REACTION PATHWAYS FOR N-ALKYLANINE TRANSFORMATION TO ANILINE IN ACID MEDIA AND UNDER GAS PHASE
Journal: International Journal of Applied and Natural Sciences (IJANS) (Vol.35, No. 6)Publication Date: 2014-11-30
Authors : Lalhmingliana Hnamte; Zodinpuia Pachuau;
Page : 1-10
Keywords : Aniline; Concerted Reaction Mechanism; Density Functional Theory; Sn2 Transition State; Substituents Effect;
- COMPUTATIONAL STUDY OF CONCERTED REACTION PATHWAYS FOR N-ALKYLANINE TRANSFORMATION TO ANILINE IN ACID MEDIA AND UNDER GAS PHASE
- COMPUTATIONAL STUDY OF CONCERTED REACTION PATHWAYS FOR N-ALKYLANINE TRANSFORMATION TO ANILINE IN ACID MEDIA AND UNDER GAS PHASE
- Molecularity, Bond-Fission and Reaction Mechanism in the Acid Hydrolysis of p-Propoxy Aniline Phosphate Diester Via Conjugate Acid Species
- Kinetic Study Regarding Molecularity, Bond?Fission and Reaction Mechanism In The Acid Hydrolysis of 5?Chloro, 2?Methyl Aniline Phosphate Triester
- Kinetic Study of the Reaction of 5-Chlorosalicyaldehyde with M-Chloro Aniline Spctrophotometrically
Abstract
Experimentally the transformation of N-alkylaniline to aniline is assumed to proceed by SN2 reaction pathway. New concerted reaction pathway was proposed. These concerted reaction pathways were studied computationally and compared using different alkyl substituents (methyl and isopropyl). The computational calculation was carried out with Density Functional Theory using B3LYP (Becke-style 3-Parameter Density Functional Theory, that use Lee-Yang-Parr correlation functional) and 6-311++G (d, p) basis set. The reaction pathways were followed and verified with Intrinsic Reaction Coordinate (IRC). It was found that, in accordance with the experimental assumption, SN2 reaction pathway was the choice of the transformation.
Other Latest Articles
- A New Approach for Measuring Indoor Radon, Thoron and There Progenies Using CR-39 and LR-115 SSNTDS
- Initializing Ant (IA) As an Agent in Initializing Population of Genetic Algorithm on Fuzzy Shortest Path
- FUTURE UNIVERSE WITHOUT BIG-RIP PROBLEM
- AN ALGORITHMIC APPROACH FOR SHORTEST PATH PROBLEM BY POSSIBILITY MEASURE WITH TYPE-2 FUZZY NUMBER
- Attainable Kiefer Bounds Using Censored Samples from Left Truncated Family of Distributions
Last modified: 2015-03-11 17:30:29