alexa Synthesis and Conjoint Experimental-DFT Characterization of Some Pyrazolone Functionalized Dioxovanadium (V) Schiff Base Complexes | OMICS International | Abstract

Journal of Theoretical & Computational Science
Open Access

Like us on:

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)

Research Article

Synthesis and Conjoint Experimental-DFT Characterization of Some Pyrazolone Functionalized Dioxovanadium (V) Schiff Base Complexes

Jan Mohammad Mir, Maurya RC*, Vishwakarma PK, Rajak DK, Malik BA, Jaget PS and Bohre P

Department of PG Studies and Research in Chemistry and Pharmacy, RD University, Jabalpur, India

*Corresponding Author:
Maurya RC
Bioinorganic and Computational Chemistry
Laboratory, Department of PG Studies and
Research in Chemistry and Pharmacy, RD University
Jabalpur-482001, Madhya Pradesh, India
Tel: 9753074334
Fax: 07612603752
E-mail: [email protected]

Received date: May 06, 2016; Accepted date: March 20, 2017; Published date: March 26, 2017

Citation: Mir JM, Maurya RC, Vishwakarma PK, Rajak DK, Malik BA, et al. (2017) Synthesis and Conjoint Experimental-DFT Characterization of Some Pyrazolone Functionalized Dioxovanadium (V) Schiff Base Complexes. J Theor Comput Sci 4:152. doi:10.4172/2376-130X.1000152

Copyright: © 2017 Mir JM, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

Abstract

This paper is concerned with the synthesis and hyphenated DFT-experimental characterization of dioxovanadium(V) complexes of semicarbazone ONO-donor ligands, LH [where, LH = N-(4’-benzoylidene-3’- methyl-1’-phenyl-2’-pyrazolin-5’-one)-semicarbazone (bmphp-semH), N-(4’-butylidene-3’-methyl-1’-phenyl-2’- pyrazolin-5’-one)-semicarbazone (bumphp-semH), N-(4’-iso-butylidene-3’-methyl-1’-phenyl-2’-pyrazolin-5’-one)- semicarbazone (iso-bumphp-semH) or N-(3’-methyl-1’-phenyl-4’-propionylidene-2’-pyrazolin-5’-one)-semicarbazone (mphpp-semH)] and were prepared from ethanol-methanol mixed solvent (1/10) solutions of bis(acetylacetonato) oxovanadium(IV) complexes of the above ligands by oxidizing with atmospheric oxygen (bubbling air) for 2-3 days. The composition and formulae of complexes were confirmed by various physiochemical analysis, viz., percentage of different elements, magnetic susceptibility, conductance, FT-IR, UV-Visible and mass spectrometry. One of the representative complexes, cis-[VO2(bmphp-sem)(H2O)] was investigated at the convergence of DFT and experimental formulation interface. The standard B3LYP/LANL2DZ combinations were used to arrive at the approx of geometry optimization, charge distribution and molecular orbital descriptions. The global reactivity parameters like absolute electronegativity (χabs) and absolute hardness () have also been involved. From the overall studies it has been found that the compounds possess cis-octahedral structure.

Keywords

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
Leave Your Message 24x7