Theoretical study of pyrrolidine: Revised conformational energies and vibrational assignments

Journal of Physical Chemistry A

Volumn 106, Issue 15, 2002, Pages 3873-3884

  Carballeira, Luis ^a   Pérez Juste, Ignacio ^b   Van Alsenoy, Christian ^b  

^a UNIVERSITY OF VIGO   (Spain)

^b UNIVERSITY OF ANTWERP   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON CORRELATION EFFECT; HARTREE-FOCK METHOD; ISOTOPOMER; POST HARTREE-FOCK METHOD; PSEUDOROTATIONAL PROCESS; PYRROLIDONE;

CALCULATIONS; CONFORMATIONS; ELECTRON DIFFRACTION; ELECTRON ENERGY LEVELS; MICROWAVE SPECTROSCOPY; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

ORGANIC COMPOUNDS;

EID: 0037129490     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp014007u     Document Type: Article

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51. For the sake of clarity, the curves obtained with the 6-311G** basis set and the BVWN and BPW91 functionals, which were found to be very similar to those in Figure 2, are not included.
52. 8 should be considered as an upper limit for the axial-equatorial energy difference. According to all of the previous, we consider that the agreement between experiment and the HF/6-31G** and HF/6-311G** results is purely fortuitous.
53. Because of the use of large basis sets was found to be necessary for the correct prediction of conformational energies, HF, MP2, and B3LYP optimizations followed by computation of the vibrational frequencies have been also performed using the 6-311++G** basis set. For the sake of brevity, the results obtained were not included here, but it must be remarked that no significant differences were found with the 6-31G** results presented in Tables 3 and 7.
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