Tautomerism in Reduced Pyrazinacenes.
作者： Roberto Scipioni , Mauro Boero , Gary J. Richards , Jonathan P. Hill , Takahisa Ohno
DOI: 10.1021/CT9006585
关键词:
摘要: Monoprotic and diprotic NH tautomerism in reduced oligoazaacenes, the pyrazinacenes, was studied by using first principles simulations. Stepwise reductions in the metadynamics …
acs.org
core.ac.uk
mpg.de
sci-hub.se 参考文章(54)
Gilles Horowitz, Organic Field-Effect Transistors Advanced Materials. ,vol. 10, pp. 365- 377 ,(1998) , 10.1002/(SICI)1521-4095(199803)10:5<365::AID-ADMA365>3.0.CO;2-U
Alejandro L. Briseno, Stefan C. B. Mannsfeld, Mang M. Ling, Shuhong Liu, Ricky J. Tseng, Colin Reese, Mark E. Roberts, Yang Yang, Fred Wudl, Zhenan Bao, Patterning organic single-crystal transistor arrays. Nature. ,vol. 444, pp. 913- 917 ,(2006) , 10.1038/NATURE05427
Otto Fischer, Eduard Hepp, Ueber die Fluorindine Berichte der deutschen chemischen Gesellschaft. ,vol. 23, pp. 2789- 2793 ,(1890) , 10.1002/CBER.189002302190
A. Laio, M. Parrinello, Escaping free-energy minima Proceedings of the National Academy of Sciences of the United States of America. ,vol. 99, pp. 12562- 12566 ,(2002) , 10.1073/PNAS.202427399
Qin Tang, Jing Liu, Hoi Shan Chan, Qian Miao, Benzenoid and Quinonoid Nitrogen-Containing Heteropentacenes Chemistry: A European Journal. ,vol. 15, pp. 3965- 3969 ,(2009) , 10.1002/CHEM.200900160
W. Kohn, L. J. Sham, Self-Consistent Equations Including Exchange and Correlation Effects Physical Review. ,vol. 140, pp. 1133- 1142 ,(1965) , 10.1103/PHYSREV.140.A1133
Dan Lehnherr, Robert McDonald, Michael J. Ferguson, Rik R. Tykwinski, Synthesis of soluble oligo-and polymeric pentacene-based materials Tetrahedron. ,vol. 64, pp. 11449- 11461 ,(2008) , 10.1016/J.TET.2008.09.041
M. Eremtchenko, R. Temirov, D. Bauer, J. A. Schaefer, F. S. Tautz, Formation of molecular order on a disordered interface layer : Pentacene/Ag(111) Physical Review B. ,vol. 72, pp. 115430- ,(2005) , 10.1103/PHYSREVB.72.115430
Marcella Iannuzzi, Alessandro Laio, Michele Parrinello, Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics. Physical Review Letters. ,vol. 90, pp. 238302- ,(2003) , 10.1103/PHYSREVLETT.90.238302
Mercedes Alfonso-Prieto, Xevi Biarnés, Pietro Vidossich, Carme Rovira, The molecular mechanism of the catalase reaction. Journal of the American Chemical Society. ,vol. 131, pp. 11751- 11761 ,(2009) , 10.1021/JA9018572