Conformational structures of 3-phenyl-1-propionic acid, its p-hydroxy derivative, and its hydrated clusters

Journal of Physical Chemistry A

Volumn 101, Issue 4, 1997, Pages 513-521

  Dickinson, John A ^a   Joireman, Paul W ^a   Randall, Robert W ^a   Robertson, Evan G ^a   Simons, John P ^a  

^a UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; BINDING ENERGY; CHARACTERIZATION; CONFORMATIONS; DERIVATIVES; ELECTRON ENERGY LEVELS; ELECTRON TRANSITIONS; HYDROGEN BONDS; IONIZATION; MOLECULAR VIBRATIONS; ORGANIC ACIDS; SPECTROSCOPY;

HYBRID BAND CONTOUR; HYDRATED CLUSTERS; HYDROXY DERIVATIVES; PHENYL PROPIONIC ACID; ROVIBRONIC BAND CONTOUR ANALYSIS;

MOLECULAR STRUCTURE;

EID: 0030822393     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp961913b     Document Type: Article

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46. These calculations were performed by Dr. Romano Kroemer and detailed in: Joireman, P. W.; Kroemer, R.; Pratt, D. W.; Simons, J. P. J. Chem. Phys. 1996, 105, 6075. They involved a full geometry optimization using 6-31G* basis set and the Gaussian 94 package. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision C.3; Gaussian, Inc.; Pittsburgh, PA, 1995.