ISSN

0974-4150 (Online)
0974-4169 (Print)


Author(s): Tareq Irshaidat

Email(s): tirshaidat@yahoo.com

DOI: Not Available

Address: Tareq Irshaidat
Organic Chemistry Division, Department of Chemistry, Al-Hussein Bin Talal University, Ma’an, Jordan
*Corresponding Author

Published In:   Volume - 6,      Issue - 6,     Year - 2013


ABSTRACT:
2-Hydroxybenzaldimine belongs to the Schiff bases which are important class of the modern molecular technology. Effect of the N-H/B substitution on the electronic structure of the title compound was inspired by the pioneering work of Hargis and co-workers (J. Am. Chem. Soc., 2008, 130 (51), 17471). The DFT/B3LYP investigation included analyzing the structures, the tautomerism energies, the intramolecular charge transfer processes, the bond critical point electron densities, the infrared stretching frequencies, and the frontier orbitals. The results confirm and illustrate that boron is a powerful electron withdrawing group that can force the structure to loosing the aromatic stabilization energy and to forming the keto-tautomer as the more stable skeleton. In addition to that, this substitution has drastic consequences on the various electronic structure aspects. Among them, it can lower the molecular band gap considerably and therefore can be used as the corner stone in designing new molecular electronics and small-molecule dyes. In this regard, we report here a small conjugated p-system of a band gap equivalent to 2.42eV (TD-DFT), which is attributed to the keto-tautomer of the -BN2C2 derivative. These results can be considered as a new addition to the boron chemistry.


Cite this article:
Tareq Irshaidat. Properties of Molecular Materials: the Effect of the N-H/B Substitution on the Electronic Structure of 2-Hydroxybenzaldimine. Asian J. Research Chem. 6(6): June 2013; Page 577-583.


Recomonded Articles:

Author(s): Ram C. Senwar, Krishna K. Rathore, Anita Mehta

DOI: 10.5958/0974-4150.2017.00022.0         Access: Open Access Read More

Author(s): Tauseef Shaikh, Atar Mujum , Khan Wasimuzzama, Rukhsana A Rub

DOI:         Access: Open Access Read More

Author(s): Prathima Patil, S.P. Sethy, T. Sameena, K. Shailaja

DOI:         Access: Open Access Read More

Author(s): Sushil Kumar Dubey, Amla Batra

DOI:         Access: Open Access Read More

Author(s): Kadhiravansivasamy, S. Sivajiganesan, T. Periyathambi, V. Nandhakumar, M. Pugazhenthi

DOI: 10.5958/0974-4150.2017.00016.5         Access: Open Access Read More

Author(s): Mohammad Rehan, Dhirendra Kumar Bharati, Sushmita Banerjee, Ravindra Kumar Gautam, Mahesh Chandra Chattopadhyaya

DOI: 10.5958/0974-4150.2017.00005.0         Access: Open Access Read More

Author(s): S.B. Junne, Archana B. Kadam, Archana Y. Vibhute, S.L. Shinde, R.B. Patil, Y.B. Vibhute

DOI:         Access: Open Access Read More

Author(s): Prasanna Reddy Battu, MS Reddy

DOI:         Access: Open Access Read More

Author(s): Jai Devi, Suman Devi, Jyoti Yadav, Som Sharma

DOI: 10.5958/0974-4150.2017.00117.1         Access: Open Access Read More

Asian Journal of Research in Chemistry (AJRC) is an international, peer-reviewed journal devoted to pure and applied chemistry..... Read more >>>

RNI: Not Available                     
DOI: 10.5958/0974-4150 

Popular Articles


Recent Articles




Tags