Discussion of the lowest singlet transition in naphthalene as a forbidden transition A_1g–A_1gand remarks on the higher singlet levels

Excimer and Red Luminescence Due to Aggregation‐Induced Emission in Naphthalene Based Zinc Phosphonate

“…The observed bands clearly overlap with the electronic absorption bands reported for naphthalene, which range from 333 to 189 nm in the gas phase and from 320 to 212 nm in the solid phase . Thus, these spectra correspond to a major contribution of the naphthalene part to the absorption in both compounds, the phosphonic acid and the zinc phosphonate.…”

Spectroscopic Properties of Naphthalene on the Surface of Ice Grains Revisited: A Combined Experimental–Computational Approach

“…The vibrationally resolved electronic absorption spectrum of the gas phase naphthalene monomer has been comprehensively studied. [47][48][49] Three absorption systems were resolved in the region of 30000-53000 cm -1 (333-189 nm): (i) system I (S 0 →S 1 transition, 320-290 nm, 0-0 band: 312.3 nm); (ii) system II (S 0 →S 2 transition, 290-250 nm); and (iii) system III (S 0 →S 3 transition, 222-200 nm). For crystalline naphthalene, the 0-0 band of the lowest singlet transition is shifted to 317.7 nm and 316.2 nm for the a (long axis) and b (short axis) polarized components, respectively.…”

“…For crystalline naphthalene, the 0−0 band of the lowest singlet transition is shifted to 317.7 and 316.2 nm for the a (long axis) and b (short axis) polarized components, respectively. 50−53 Vibrationally resolved spectra of naphthalene solutions were reported for isooctane (0−0 band: 314.8 nm), 50 hexane (0−0 band: 314.9 nm), 48 and ethanol (0−0 band: 314.9 nm). 54 The observed molar absorption coefficients and oscillator strengths show that the first excited state is very weak (the molar absorption coefficients of naphthalene for the S 0 → S 1 transition in the crystalline 50 and gas 47 phases are on the order of 100−200 M −1 cm −1 ; the total oscillator strengths are f = 0.00196 (octane) 50 and f = 0.002 (gas phase).…”

“…Our spectroscopic and computational analyses of naphthalene in frozen aqueous solutions show a negligible shift of the excitation/absorption energies with respect to those of the liquid and gas phases (Table 3). The results of the experiments are discussed in the following text to justify this finding.The naphthalene 0-0 transition was reported to be very insensitive to solvents (314.9 nm in hexane47,48 and ethanol 54 ) and phase change (312.3 nm in the gas phase; 47-49 317.7 and 316.2 nm in crystals50,51,53,94 ). No substantial shift in the excitation spectrum of 1-methylnaphalene was…”

A Method for Estimating Electronic Repulsion Integrals Over LCAO MO'S in Complex Unsaturated Molecules

“…One then obtains (</>i</>;I</>k</>l)=linear combination of integrals over atomic orbitals of the form (xpxplxqxq)=(pplqq). (4) The problem is thus formally reduced to the evaluation of a small number of integrals over atomic orbitals, all Coulomb integrals.…”