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DFT and Experimental Study of Electronic, Absorption and FT-IR Spectral Properties of Cu(II) Complex of Pyridine-Amide Ligand with Appended Ether Functionality
Corresponding Author(s) : P.P. Das
Asian Journal of Chemistry,
Vol. 35 No. 1 (2023): Vol 35 Issue 1
Abstract
The electronic structure, TD-DFT and FT-IR vibrational frequencies of copper(II) complex viz. [Cu(II)L2], L = deprotonated form of N-(2-methoxyphenyl)benzamide] were investigated by DFT calculation and experimental studies. The optimized structure reveals distortion in the octahedral geometry of the complex. The magnetic orbitals, spin-density plot and orbitals involved in calculated electronic transitions from TD-DFT were all identified. Theoretical and experimental data were in comparable agreement.
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- S. Mahesh, K.-C. Tang and M. Raj, Molecules, 23, 2615 (2018); https://doi.org/10.3390/molecules23102615
- R. Chandra Maji, S. Mishra, A. Bhandari, R. Singh, M.M. Olmstead and A.K. Patra, Inorg. Chem., 57, 1550 (2018); https://doi.org/10.1021/acs.inorgchem.7b02897
- A. Sengupta, A. Rajput, S.K. Barman and R. Mukherjee, Dalton Trans., 46, 11291 (2017); https://doi.org/10.1039/C7DT01577A
- O. Belda and C. Moberg, Coord. Chem. Rev., 249, 727 (2005); https://doi.org/10.1016/j.ccr.2004.08.025
- A. Rajput and R. Mukherjee, Coord. Chem. Rev., 257, 350 (2013); https://doi.org/10.1016/j.ccr.2012.03.024
- T.C. Harrop and P.K. Mascharak, Acc. Chem. Res., 37, 253 (2004); https://doi.org/10.1021/ar0301532
- P. Kumar and R. Gupta, Dalton Trans., 45, 18769 (2016); https://doi.org/10.1039/C6DT03578G
- M. Amirnasr, M. Rasouli and K. Mereiter, J. Iran. Chem. Soc., 10, 275 (2013); https://doi.org/10.1007/s13738-012-0156-6
- M. Eckshtain-Levi, M. Orio, R. Lavi and L. Benisvy, Dalton Trans., 42, 13323 (2013); https://doi.org/10.1039/c3dt51543e
- B. Mondal, B. Sen, E. Zangrando and P. Chattopadhyay, J. Chem. Sci., 127, 1747 (2015); https://doi.org/10.1007/s12039-015-0954-3
- A.K. Patra, M. Ray and R. Mukherjee, Polyhedron, 19, 1423 (2000); https://doi.org/10.1016/S0277-5387(00)00390-9
- S. Kumar and R. Gupta, Indian J. Chem., 50A, 1369 (2011).
- F.A. Alseroury, Aust. J. Basic Appl. Sci., 5, 611 (2011).
References
S. Mahesh, K.-C. Tang and M. Raj, Molecules, 23, 2615 (2018); https://doi.org/10.3390/molecules23102615
R. Chandra Maji, S. Mishra, A. Bhandari, R. Singh, M.M. Olmstead and A.K. Patra, Inorg. Chem., 57, 1550 (2018); https://doi.org/10.1021/acs.inorgchem.7b02897
A. Sengupta, A. Rajput, S.K. Barman and R. Mukherjee, Dalton Trans., 46, 11291 (2017); https://doi.org/10.1039/C7DT01577A
O. Belda and C. Moberg, Coord. Chem. Rev., 249, 727 (2005); https://doi.org/10.1016/j.ccr.2004.08.025
A. Rajput and R. Mukherjee, Coord. Chem. Rev., 257, 350 (2013); https://doi.org/10.1016/j.ccr.2012.03.024
T.C. Harrop and P.K. Mascharak, Acc. Chem. Res., 37, 253 (2004); https://doi.org/10.1021/ar0301532
P. Kumar and R. Gupta, Dalton Trans., 45, 18769 (2016); https://doi.org/10.1039/C6DT03578G
M. Amirnasr, M. Rasouli and K. Mereiter, J. Iran. Chem. Soc., 10, 275 (2013); https://doi.org/10.1007/s13738-012-0156-6
M. Eckshtain-Levi, M. Orio, R. Lavi and L. Benisvy, Dalton Trans., 42, 13323 (2013); https://doi.org/10.1039/c3dt51543e
B. Mondal, B. Sen, E. Zangrando and P. Chattopadhyay, J. Chem. Sci., 127, 1747 (2015); https://doi.org/10.1007/s12039-015-0954-3
A.K. Patra, M. Ray and R. Mukherjee, Polyhedron, 19, 1423 (2000); https://doi.org/10.1016/S0277-5387(00)00390-9
S. Kumar and R. Gupta, Indian J. Chem., 50A, 1369 (2011).
F.A. Alseroury, Aust. J. Basic Appl. Sci., 5, 611 (2011).