On the electron affinity of TCNQ

Communication: Vibrationally resolved photoelectron spectroscopy of the tetracyanoquinodimethane (TCNQ) anion and accurate determination of the electron affinity of TCNQ

“…The first and most intense peak at 27 289 cm −1 (3.383 eV) corresponds to the 0-0 transition and defines accurately the EA of TCNQ. We note that the most recently computed EAs for TCNQ, 3.22 eV by Milian et al 18 and 3.31 eV by Nakashima et al, 19 are in good agreement with the current measurement.…”

“…More recently, Milian et al computed the EA of TCNQ using the higherlevel couple-cluster method [CCSD(T)] and obtained an EA of 3.22 eV, which was overestimated by 0.4 eV relative to the 2.8 eV experimental value. 18 However, the authors showed that the same theoretical method tended to underestimate the EAs by 0.1-0.2 eV for similar compounds. This discrepancy made the authors skeptical about the previously measured EA for TCNQ and prompted them to call for additional measurement.…”

“…[1][2][3][4] The electronic and structural properties of TCNQ and its anion (TCNQ − ) have been studied quite extensively both experimentally and theoretically. [5][6][7][8][9][10][11][12][13][14][15][16][17][18][19] TCNQ possesses a high electron affinity (EA) due to the presence of the highly electron-withdrawing CN groups ( Fig. 1(a)).…”

First charge-transfer complexes between tetrathiafulvalene and 1,2,5-chalcogenadiazole derivatives: Design, synthesis, crystal structures, electronic and electrical properties

“…In recent times, DFT calculations with the B3LYP functional have been widely used for the theoretical prediction of EA [10]. Generally, it was found that the method provides somewhat higher values compared with experimental data [10,11]. For the compounds under discussion here, the values from the (U)B3LYP/6-31+G(d) calculations are close to those obtained with the high-level G3B3 technique which correctly reproduced the experimental EA of…”

Electrical Bistable Characteristics of Organic Charge Transfer Complex for Memory Device Applications

“…The molecular simulation was conducted by the MM/PM3 potential method to investigate the electron density of the organic donor material. The spare electrons in the N groups of the BCP (the electron density of N groups are −0.205220 and −0.205022, respectively), two electron-withdrawing dicyanomethylene groups and the quinonoid ring in TCNQ [32] make it possible to utilize BCP and TCNQ as the . A very smooth surface morphology with height variation of less than ±2 nm, in contrast to the poly-crystalline properties of the Cu:TCNQ CT complex [23], was observed by AFM when the TCNQ content was less than 1 wt%, suggesting that the CT complex film was homogeneous with no phase separation or aggregation.…”