EUROPEAN JOURNAL OF
PHARMACEUTICAL AND MEDICAL RESEARCH

( An ISO 9001:2015 Certified International Journal )

An International Peer Reviewed Journal for Pharmaceutical, Medical & Biological Sciences

An Official Publication of Society for Advance Healthcare Research (Reg. No. : 01/01/01/31674/16)

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 ISSN 2394-3211

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Abstract

COMPUTATIONAL REACTION MECHANISM STUDY OF THE SCHIFF BASE FORMATION BETWEEN PARA-SUBSTITUTED ANILINE AND PYRROLE-2-CARBALDEHYDE

Musa E. Mohamed* and Kamal Khalifa Taha

ABSTRACT

Computational reaction mechanism study based on the Restricted Hartree- Fock calculations (RHF/3-21G) of the formation of Schiff base of para-methoxyaniline, para-methylaniline and anline with Pyrrole-2-carbaldehyde was conducted. The reaction mechanism was found to involve two steps, namely: (1) formation of a carbinolamine and (2) dehydration of the carbinolamine to give the final schiff base, through six-membered ring transition states. The carbinolamine is intermediate and dehydration is rate determining step of the reaction. The formation of Schiff base between the para-substituented aniline and pyrrole adehyde requires the contribution of one auxiliary water molecule as a true reactive in order to facilitate proton transfer, and allows the nucleophilic attack of the incoming amine to carbonyl group. The para-methoxy substituent has less energy barrier than the other two substituents, according to more electron withdrawing effect.

Keywords: Schiff base, Six-membered ring transition state, Restricted Hartree-Fock.


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Google Scholar Indian Science Publications InfoBase Index (In Process) SOCOLAR, China Research Bible, Fuchu, Tokyo. JAPAN International Society for Research activity (ISRA) Scientific Indexing Services (SIS) Polish Scholarly Bibliography Global Impact Factor (GIF) (Under Process) Universal Impact Factor International Scientific Indexing (ISI), UAE Index Copernicus CAS (A Division of American Chemical Society) USA (Under Process) Directory of Open Access Journal (DOAJ, Sweden, in process) UDLedge Science Citation Index CiteFactor Directory Of Research Journal Indexing (DRJI) Indian citation Index (ICI) Journal Index (JI, Under Process) Directory of abstract indexing for Journals (DAIJ) Open Access Journals (Under Process) Impact Factor Services For International Journals (IFSIJ) Cosmos Impact Factor Jour Informatics (Under Process) Eurasian Scientific Journal Index (ESJI) International Innovative Journal Impact Factor (IIJIF) Science Library Index, Dubai, United Arab Emirates Pubmed Database [NLM ID: 101669306] (Under Process) IP Indexing (IP Value 2.40) Web of Science Group (Under Process) Directory of Research Journals Indexing Scholar Article Journal Index (SAJI) International Scientific Indexing ( ISI ) Scope Database Academia