Electronic Properties of Aldehyde Complexes Using DFT for Electrooptical Activity

Abstract:

Characterization of materials infer for physical and chemical properties that depend on its molecular structure. Structure of molecule has its dependence on respective electrons of molecule under consideration occupying their positions that correspond to changes in density of electrons. Many theories of its kind were developed to study density of electrons with roots from wavefunction method and electron density method. Wavefunction method has its dependence with linear combination of atomic orbitals, Born approximation, variational principle ,potential energy surfaces for development of Huckel theory, Hartree fock self-consistent theory. Electron density method includes Ab-intio method and density functional theory is possible with Kohenberbg-Kohn existence theorem and Kohn Sham formalism. Density functional studies has diverted attention of researches for properties dependent on structure with use of quantum mechanical descriptors that influence chemical reactivity of molecule forming complexes with properties responsible for electrooptical activity. In the present work complexes with p-anisaldehyde were studied with set of anilines using Gaussian 16 package with B3LYP method. Studies in present work were analyzed from computed infrared spectra responsible for formation of complexes with shifts in wavenumbers; quantum mechanical descriptors for electronic properties. A feature of study is that complexes with p-nitroaniline have greater tendency influence on electronic properties responsible for electrooptical activity due to electrophilic nature.

• Periodical: Materials Science Forum (Volume 1048)
• Pages: 212-220
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.1048.212
• Online since: January 2022
• Authors: Marla Prasanti, Anjali Jha, Ch. Ravi Shankar Kumar*
• Keywords: Aldehydes, DFT, FMO, FTIR

References

[1] D. Komaraiah, E. Radha, J.Sivakumar, M.V. Ramana Reddy and R.Sayanna Optical Materials. 108 (2020) p.110401.

DOI: 10.1016/j.optmat.2020.110401

[2] Weihao Zheng, Ying Jiang, Xuelu Hu, Honglai Li, Zhouxiaosong Zeng, Xiao Wang and Anlian Pan ,Advanced Optical materials. 6(21) (2018) p.1800420.

[3] Hua Lin, Cuilan Yin, Anchun Mo and Guang Hong, Materials 14(1) (2021)p.235.

[4] Yaxue Lin, YutingJia, Guruprasad Alva and GuiyinFang. Renewable and Sustainable Energy Reviews 82(3) (2018) pp.2730-2742.

[5] Milo E.Hoffman, Building and Environment. 17(3) (1982) pp.223-228.

[6] M.A. Señarís-Rodríguez, M.P. Breijo , S.Castro , J.Mira , R.D. Sánchez, J.Rivas, D.Fiorani, Journal of Magnetism and Magnetic Materials 177–181(2) (1998) pp.935-936.

DOI: 10.1016/s0304-8853(97)00764-6

[7] Christian Dils, Lukas Werft, Hans Walter, Michael Zwanzig, Malte von Krshiwoblozki, and Martin Schneider-Ramelow, Materials (Basel). 12(21) (2019) p.3599.

DOI: 10.3390/ma12213599

[8] Pooja Rani, Girija S Dubey, V.K Jindal Physica E: Low-dimensional Systems and Nanostructures, 62 (2014) pp.28-35.

[9] Sikander Azam, Muhammad Irfan, Zeesham Abbas, Malika Rani, Tahira Saleem, Ayesha Younus, Naseem Akhtar, Bushra Liaqat, Muhammad Shabbir and Abdullah G. Al-Sehemi, Mater. Res. Express 6(2019) p.116314.

DOI: 10.1088/2053-1591/ab4b81

[10] Roozbeh Sabetvand, Mohammad Ebrahim Ghazi and Morteza Izadifard Energy sources, Part A: recovery, utilization, and environmental effects 42 (2020)pp.1-13.

DOI: 10.1080/15567036.2020.1805047

[11] Pingping Jiang, Pascal Boulet and Marie-Christine Record, J. Mater. Chem. C, 7 (2019) pp.5803-5815.

[12] Pablo D. Borges, Luisa M. R. Scolfaro, Horácio W Leite Alves and Eronides F da Silva Jr Theoretical Chemistry Accounts, 126 (2010) p.39–44.

[13] Kaining Ding, Bin Chen, Yulu Li, Yongfan Zhangab and Zhongfang Chen J. Mater. Chem. A, 2 (2014) pp.8294-8303.

[14] F A Zhao, H Y Xiao, Z J Liu, SeanLi X T Zu, Acta Materialia, 121 (2016) pp.299-309.

[15] Brindaban Modak, K.Ghoshal, K.Srinivasu, Tapan K Ghanty Journal of Physics and Chemistry of Solid, 136 (2020) p.109179.

[16] Aditya Jayaraman, Abhijit Bhat Kademane, and Muralikrishna Molli Indian Journal of Material Science, 2016 Article ID 7296847.

[17] W. Kohn and L. J. Sham, Physical Review, 140(4A) (1965) p A1133.

[18] Abraham Klein and Reiner M. Dreizler , Physical Review A. 58(2) (1998) p.1581.

[19] Robert G. Parr and Ralph G Pearson, J. Am. Chem. Soc. 105(26) (1983) p.7512.

[20] Robert G Parr, László v Szentpály and Shubin Liu, J. Am. Chem. Soc. 121(9) (1999) p.1922.

[21] T.Koopmans, Physica, 1 (1933) p.104.

[22] Christopher J Cramer, Essentials of Computational chemistry (Theories and Models) John Wiley and sons ltd (England) 2002 pp.81-85.

[23] J.S. Larsen Infrared intensity and Lorentz Epsilon Curve from Gaussian FREQ Output (Rosklde University Chemistry (2015).

[24] Pavia, Lampman , Kriz and Vyvyan Introduction to Spectroscopy (Washington: Brooks/ Cole Cnegage Learning) (2009) pp.31-84.

[25] Janaki, V.Balachandran and A.Lakshmi Indian journal of pure and applied physics, 51 (2013) pp.601-614.

[26] Marla Prasanti, Ch. Ravi Shankar Kumar, Anjali jha Journal of Physics- Conference Series, 1495 (2020) p.012017.

[27] S.Subrata Chakraborty, G. Leitus, D.Milstein, Angew. Chem. 56(8) (2017) p.2074.

[28] Santhi Raju Pilli, Tamal Banerjee and Kaustubha Mohanty Journal of Molecular Liquids 207 (2015) p.112–124.

[29] S.Deepti, A.Jha and Ch.RaviShankar Kumar Infrared Physics and Technology, 92(2018) pp.304-308.

[30] S.Deepti, A.Jha and Ch.RaviShankar Kumar, AIP Conf. Proc.1859 (2017) pp.020104-6.

[31] S.Deepti, A.Jha and Ch.RaviShankar Kumar,Phy. Chem. Res.7 (1) (2019) pp.27-36.

[32] R Raja, S Seshadri, V Santhanam and T Gnanasambandana Indian Journal of Science, 14(43) (2015) pp.105-118.

[33] Luis R. Domingo, Mar Ríos-Gutiérrez and Patricia Pérez, Molecules 21 (2016) p.748.