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• W644483912 abstract "p-Nitroaniline (PNA) has been reported as a J aggregate species. In retrospect, this communication confirms a radically different oblique orientation of the PNA units in all three solid, liquid, and gas phases of the dimer, the O-dimer. The nonvanishing transition dipole moments (TDM) associated with the allowed electronic excitations of the O-dimer, computed using electron-hole pair density distribution (EDD and HDD) analyses ascertained the two monomers to be inclined at slippage (θ) and polarization (α) angles of 18.5° and 55.4°, respectively. A detailed structure-property relationship of the PNA O-dimeric aggregate was carried out using UV-vis absorption and matrix scan emission spectroscopy, supported by electronic structure calculations at DFT-M062X/6-31G+(d,p) level using integral equation formalism polarizable continuum model (IEFPCM). The computed potential energy surface (PES) implied the global minimum of the PNA O-dimer stabilized by 4.8 kcal.mol(-1), owing to bifurcated intermolecular hydrogen bonding. In the excited PNA O-dimeric aggregate, an exchange of excitation energy between the monomeric units resulted in two distinct electronic states separated by an interaction energy of -1644 cm(-1). The TD-DFT computed excited state equilibrium structures of the PNA O-dimer corroborated the experimentally observed pronounced Stoke's shift to internal conversion following vibrational relaxation of the allowed electronic excited states. On the basis of the detailed structural analysis of PNA O-dimer, the observed energy shifts in optical absorption spectroscopy were evident within the framework of exciton coupling model." @default.
• W644483912 created "2016-06-24" @default.
• W644483912 creator A5027455678 @default.
• W644483912 creator A5041072805 @default.
• W644483912 date "2015-06-15" @default.
• W644483912 modified "2023-09-24" @default.
• W644483912 title "A New Class of Nitroanilinic Dimer, the PNA O–Dimer: Electronic Structure and Emission Characteristics of O–Dimeric Aggregates" @default.
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• W644483912 doi "https://doi.org/10.1021/acs.jpca.5b03645" @default.
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• W644483912 hasPublicationYear "2015" @default.
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