DFT and TD-DFT calculations for electronic, magnetic, and optical characteristics of the 3d transition metal complexes for hexaazabipyH2

被引：9

作者：

Badran, H. M. ^{[1
,2
]}

Eid, Kh. M. ^{[1
,3
]}

Al-Nadary, H. O. ^{[2
,4
]}

Ammar, H. Y. ^{[1
,2
]}

机构：

[1] Ain Shams Univ, Fac Educ, Phys Dept, Roxy, Cairo, Egypt

[2] Najran Univ, Coll Sci & Arts, Phys Dept, Najran, Saudi Arabia

[3] Qassim Univ, Coll Sci & Arts, Dept Phys, Albukayriyah, Saudi Arabia

[4] Sanaa Univ, Fac Sci, Dept Phys, Sanaa, Yemen

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2023年 / 1226卷

关键词：

DFT; TD-DFT; HexaazabipyH2; 3d transition metal complexes; UV-Vis; spectrum; AZA-MACROCYCLIC COMPLEXES; PORPHYRIN SENSITIZERS; ZN-PORPHYRIN; REDUCTION; NI(II); CU(II); CO(II); 2,2'-BIPYRIDINE; NICKEL(II); ZN(II);

D O I：

10.1016/j.comptc.2023.114215

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The electronic, magnetic, and optical characteristics of hexaazabipyH2 molecule (HA) and the 3d transition metal complexes for hexaazabipyH2 (TMHA) are investigated utilizing DFT and TD-DFT calculations. The sta-bility of the investigated complexes is confirmed by the binding energy, molecular dynamic, and vibrational frequencies. The calculated HOMO-LUMO gap values show that the HA and TMHA are semiconductors. The magnetic moment (& mu;) for the investigated complexes is estimated, and the greatest & mu; value (3.76 & mu;B) is recorded for the CrHA complex. The existence of the TM atom influences the UV-Vis spectrum of HA, where a redshift has occurred for the TMHA complexes except the ZnHA. The MnHA complex has a high light harvesting efficiency value of 0.403. The HA and TMHA complexes have refractive indices in the range of 2.311 to 3.323. Our results show that the HA as well TMHA complexes might be promising materials for solar cells and optoelectronics applications.

引用

页数：13

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