An exploratory study of the conformational intricacy of selected fluoro-substituted carboxylic acids

Journal of Molecular Structure: THEOCHEM

Volumn 666-667, Issue , 2003, Pages 135-141

  Dornyei A ^a   Csizmadia, I G ^a,b,c  

^a UNIVERSITY OF SZEGED   (Hungary)

^b UNIVERSITY OF TORONTO   (Canada)

^c Global Inst Compl Molec Mat Sci   (Canada)

Author keywords

Ab initio study; Conformation; Intramolecular hydrogen bond; Potential energy surface; Substituted carboxylic acids

Indexed keywords

CARBOXYLIC ACID DERIVATIVE; FLUORINE DERIVATIVE;

AB INITIO CALCULATION; CONFERENCE PAPER; CONFORMATION; ENERGY; HYDROGEN BOND; MOLECULE; SURFACE PROPERTY;

EID: 1642533625     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.08.023     Document Type: Conference Paper

References (3)

1. Farkas O., Salpietro S.J., Csaszar P., Csizmadia I.G. J. Mol. Struct. (Theochem). 367:1996;25.
2. Salpietro S.J., Perczel A., Farkas O., Enriz R.D., Csizmadia I.G. J. Mol. Struct. (Theochem). 497:2000;39.
3. 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. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, and J.A. Pople, GAUSSIAN 98, Revision A.7, Gaussian, Inc., Pittsburgh PA, 1998.