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Volumn 806, Issue 1-3, 2007, Pages 39-50

Theoretical study of self-assembled hydrogen-bonded azodibenzoic acid tapes and rosettes

Author keywords

Density matrices; Hydrogen bonding; Molecular orbitals; Semi empirical; Supramolecular

Indexed keywords


EID: 33846786701     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2006.10.029     Document Type: Article
Times cited : (5)

References (60)
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    • See supporting information.
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    • M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B.G. Johnson, W.M. Chen, W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98W, Revision A.7, Gaussian, Inc.: Pittsburgh, PA, 1998.
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    • The relative stabilities between the different hydrogen-bonded structures were also examined using their total enthalpies and Gibbs free energies at 298 K, showing similar trends (see supporting information).
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    • F. Rakotondradany, H.F. Sleiman, M.A. Whitehead, manuscript in preparation.
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    • PM3 vibrational spectra showed significant stretching and bending frequency shifts caused by conformational changes, as supporting evidence for the relative flexibility and symmetry of the hydrogen-bonded structures, and for the preferred formation of macrocyclic cis-2 tetramers.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.