DFT and TD-DFT computation of charge transfer complex between o-phenylenediamine and 3,5-dinitrosalicylic acid

Journal Article · Mon May 23 00:00:00 EDT 2016 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4948002· OSTI ID:22608760

Afroz, Ziya; Zulkarnain,; Ahmad, Afaq ^[1]; Alam, Mohammad Jane; Faizan, Mohd; Ahmad, Shabbir ^[2]

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1. Department of Chemistry, Aligarh Muslim University, Aligarh-202002, Uttar Pradesh (India)
2. Department of Physics, Aligarh Muslim University, Aligarh-202002, Uttar Pradesh (India)

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.

• OSTI ID: 22608760
• Journal Information: AIP Conference Proceedings, Vol. 1731, Issue 1; Conference: DAE solid state physics symposium 2015, Uttar Pradesh (India), 21-25 Dec 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
AFFINITY
COMPUTERIZED SIMULATION
DENSITY FUNCTIONAL METHOD
IONIZATION POTENTIAL
MOLECULAR ORBITAL METHOD
ORGANIC COMPOUNDS