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Author Afroz, Ziya ♦ Zulkarnain ♦ Ahmad, Afaq ♦ Alam, Mohammad Jane ♦ Faizan, Mohd ♦ Ahmad, Shabbir
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY ♦ AFFINITY ♦ COMPUTERIZED SIMULATION ♦ DENSITY FUNCTIONAL METHOD ♦ IONIZATION POTENTIAL ♦ MOLECULAR ORBITAL METHOD ♦ ORGANIC COMPOUNDS
Abstract 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.
ISSN 0094243X
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-05-23
Publisher Place United States
Volume Number 1731
Issue Number 1