alexa The DFT Calculations On Relationship Between Solvation Energies And Aromaticity Of THβC, DHβC, βC | 65522
ISSN: 2150-3494

Chemical Sciences Journal
Open Access

OMICS International organises 3000+ Global Conferenceseries Events every year across USA, Europe & Asia with support from 1000 more scientific Societies and Publishes 700+ Open Access Journals which contains over 50000 eminent personalities, reputed scientists as editorial board members.

Open Access Journals gaining more Readers and Citations

700 Journals and 15,000,000 Readers Each Journal is getting 25,000+ Readers

This Readership is 10 times more when compared to other Subscription Journals (Source: Google Analytics)

4th European Chemistry Congress
May 11-13, 2017 Barcelona, Spain

Goncagul Serdaroglu
Cumhuriyet University, Turkey
Posters & Accepted Abstracts: Chem Sci J
DOI: 10.4172/2150-3494-C1-009
Abstract
The βC, which are naturally extracted from plants and obtained as secondary metabolism products from human tissues and marine organisms, have a very important place in many research fields because of their pharmacological properties such as inhibition activity against to the human cancer cell lines, antimalarial, fungicidal, convulsant, and so on. Here, this study used computational chemistry tools to predict the possible chemical behavior of these non-aromatic, half-aromatic and full aromatic compounds in the living body. Geometry optimization and frequency calculations have been performed in the three basis set levels, both in the gas and in the aqueous phases. The stabilization free energies increase in the following order as 0 (9.32 kcal) < 1 (9.50 kcal) < 2 (10.18 kcal) with B3LYP/6311++G** basis set in water phases. The electron density on molecular surface have changed in the following order: 2 (0.128) < 1 (0.123) < 0 (0.114) with the B3LYP/6-311++G** level of theory in water phase. It seems to be the structure 2 is the most reactive structure because it has the lowest negative and the highest positive charge centers and it seems to be the most reactive and most aromatic and less stable structure. Figure 1. The β-Carbolines given as 0 (THβC-3-carboxylic acid methyl ester), 1 (DHβC-3-carboxylic acid methyl ester), 2 (βC-3- carboxylic acid methyl ester)
Biography

Goncagul Serdaroğlu has completed his PhD from Cumhuriyet University (2008) and postdoctoral studies from Auburn University (2013). She works on the structural properties and chemical behavior of biologically and pharmacologically important molecules by using computational tools.

Email: [email protected]

image PDF   |   image HTML
 

Relevant Topics

Peer Reviewed Journals
 
Make the best use of Scientific Research and information from our 700 + peer reviewed, Open Access Journals
International Conferences 2018-19
 
Meet Inspiring Speakers and Experts at our 3000+ Global Annual Meetings

Contact Us

Agri & Aquaculture Journals

Dr. Krish

[email protected]

1-702-714-7001Extn: 9040

Biochemistry Journals

Datta A

[email protected]

1-702-714-7001Extn: 9037

Business & Management Journals

Ronald

[email protected]

1-702-714-7001Extn: 9042

Chemistry Journals

Gabriel Shaw

[email protected]

1-702-714-7001Extn: 9040

Clinical Journals

Datta A

[email protected]

1-702-714-7001Extn: 9037

Engineering Journals

James Franklin

[email protected]

1-702-714-7001Extn: 9042

Food & Nutrition Journals

Katie Wilson

[email protected]

1-702-714-7001Extn: 9042

General Science

Andrea Jason

[email protected]

1-702-714-7001Extn: 9043

Genetics & Molecular Biology Journals

Anna Melissa

[email protected]

1-702-714-7001Extn: 9006

Immunology & Microbiology Journals

David Gorantl

[email protected]

1-702-714-7001Extn: 9014

Materials Science Journals

Rachle Green

[email protected]

1-702-714-7001Extn: 9039

Nursing & Health Care Journals

Stephanie Skinner

[email protected]

1-702-714-7001Extn: 9039

Medical Journals

Nimmi Anna

[email protected]

1-702-714-7001Extn: 9038

Neuroscience & Psychology Journals

Nathan T

[email protected]

1-702-714-7001Extn: 9041

Pharmaceutical Sciences Journals

Ann Jose

[email protected]

1-702-714-7001Extn: 9007

Social & Political Science Journals

Steve Harry

[email protected]

1-702-714-7001Extn: 9042

 
© 2008- 2018 OMICS International - Open Access Publisher. Best viewed in Mozilla Firefox | Google Chrome | Above IE 7.0 version