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Volumn 806, Issue 1-3, 2007, Pages 179-186

An ab initio study of stable conformation and thermal isomerization of p-aminoazobenzene

Author keywords

Ab initio; p Aminoazobenzene; Potential energy surface; Stable conformation; Thermal isomerization

Indexed keywords


EID: 33846813491     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2006.11.025     Document Type: Article
Times cited : (29)

References (34)
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    • H. Zollinger Color Chemistry: Synthesis, Properties, and Applications of Organic Dyes and Pigments, second rev. ed., VCH 1991.
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    • M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A.Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N.Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V.Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A.Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda,J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H.Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C.Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J.Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K.Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G.Zakrzewski, S. Dapprich, A.D. Daniels, M.-C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V.Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B.Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L.Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A.Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 98, Gaussian, Inc., Pittsburgh, PA, 1998.
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    • * optimization, the total energy of TAB and CAB are -569.10813 and -569.07900 hartree, respectively. The energy is labeled as HF energy in output, so the relative energy is 18.3 kcal/mol, which is the same as the value given in Ref. [7]. The correct energy should be the value labeled as EUMP2 in output of MP2 calculation, which is adopted in this work.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.