ISSN

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


Author(s): Sandeep Pokharia

Email(s): sspokharia@gmail.com

DOI: 10.5958/0974-4150.2015.00002.4   

Address: Sandeep Pokharia
Chemistry Section, Mahila Mahavidyalaya, Banaras Hindu University, Varanasi-221005, U.P., India.
*Corresponding Author

Published In:   Volume - 8,      Issue - 1,     Year - 2015


ABSTRACT:
The density functional theory (DFT) based quantum-mechanical calculations have been performed on di-n-butyltin(IV) derivative of glycyl-valine using the Gaussian09 software package. The ground state optimization of the possible trigonal bipyramidal structure was carried out using B3LYP functional with the standard 3-21G basis set for all the atoms, except the tin(IV) atom which was described by LANL2DZ basis set along with the effective core potential, without any symmetry constraint. The harmonic vibrational frequencies were computed at the same level of theory to find the true potential energy surface (PES) minima. The charge distribution within the dipeptide and its di-n-butyltin(IV) derivative was calculated using Mulliken population analysis, Hirshfeld population analysis and natural bond orbital analysis. The frontier molecular orbital analysis was carried out to calculate the energies of highest occupied molecular orbital (EHOMO) and lowest unoccupied molecular orbital (ELUMO). The conceptual-DFT based global reactivity descriptors such as, electronic chemical potential, electronegativity, chemical hardness, global softness and electrophilicity index have been obtained for the dipeptide and its di-n-butyltin(IV) derivative using the frontier molecular orbital analysis. The nature of O?Sn, N?Sn, N?Sn and C?Sn bonds is discussed in terms of the Mulliken population analysis and natural bond orbital analysis. The structural analysis of the dipeptide and its di-n-butyltin(IV) derivative has been carried out in terms of the selected bond lengths and bond angles. In order to explain the formation of the studied derivative, the vibrational analysis of its characteristic infrared vibrational frequencies has also been carried out.


Cite this article:
Sandeep Pokharia. Theoretical insights on Organotin (IV)-protein interaction: Density Functional Theory (DFT) studies on di-n-butyltin(IV) derivative of Glycylvaline. Asian J. Research Chem 8(1): January 2015; Page 07-12. doi: 10.5958/0974-4150.2015.00002.4


Recomonded Articles:

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): Alka Verma, Bhupesh Verma, Sunil Kumar Prajapati, Kishu Tripathi

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

Author(s): Naik YK, Khare A, Choudhary PL, Goel BK, Shrivastava A

DOI:         Access: Open Access Read More

Author(s): S Kalidas, B Kameswari, P Devi, B Madhumitha, R Meera, NJ Merlin

DOI:         Access: Open Access Read More

Author(s): Tanveer Hasan, Raza Murad Ghalib, Sayed Hasan Mehdi, P. K. Singh, S. S. R. Baqri

DOI: 10.5958/0974-4150.2017.00132.8         Access: Open Access Read More

Author(s): Rukhsana A. Rub, Asma Mukadam, Javed Pinjari, Ajaz Nathani, Aaisha Sagri

DOI:         Access: Open Access Read More

Author(s): A. K. Meena, A. K. Mangal, M. M. Rao, P. Panda, G. V. Simha, S. K. Shakya, M. M. Padhi, Ramesh Babu

DOI:         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