DFT and TD-DFT Computation of Charge Transfer Complex between o-phenylenediamine and 3,5-dinitrosalicylic acid

被引：15

作者：

Afroz, Ziya ^{[1
]}

Alam, Mohammad Jane ^{[2
]}

Zulkarnain ^{[1
]}

Faizan, Mohd. ^{[2
]}

Ahmad, Afaq ^{[1
]}

Ahmad, Shabbir ^{[2
]}

机构：

[1] Aligarh Muslim Univ, Dept Chem, Aligarh 202002, Uttar Pradesh, India

[2] Aligarh Muslim Univ, Dept Phys, Aligarh 202002, Uttar Pradesh, India

来源：

DAE SOLID STATE PHYSICS SYMPOSIUM 2015 | 2016年 / 1731卷

关键词：

DFT; TD-DFT; Charge Transfer Complex; o-phenylenediamine; 3,5-dinitrosalicylic acid;

D O I：

10.1063/1.4948002

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

DFT and TD-DFT studies of o-phenylenediamine (PDA), 3,5-dinitrosalicylic acid (DNSA) and their charge transfer complex have been carried out at B3LYP/6-311G(d, p) level of theory. Molecular geometry and various other molecular properties like natural atomic charges, ionization potential, electron affinity, band gap, natural bond orbital (NBO) and frontier molecular analysis have been presented at same level of theory. Frontier molecular orbital and natural bond orbital analysis show the charge delocalization from PDA to DNSA.

引用

页数：3

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