Solvent effects on the local structure of p-nitroaniline in supercritical water and supercritical alcohols

Journal of Physical Chemistry A

Volumn 112, Issue 24, 2008, Pages 5515-5526

  Fujisawa, Tomotsumi ^a   Terazima, Masahide ^a   Kimura, Yoshifumi ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

NITROGEN COMPOUNDS; SOLVENTS;

LOCAL STRUCTURES; P-NITROANILINE; RAMAN SPECTRUM; SOLVENT EFFECTS; SUPER-CRITICAL; SUPERCRITICAL WATER;

ANILINE;

EID: 53349128004     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp710530m     Document Type: Article

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63. 2 stretching mode is dependent on the basis set, although the general trends for different basis sets are not greatly different. When the 6-311G(d,p) basis set was used for the calculation of the clusters, mode 28 was significantly split in some conformations as a result of mixing with another benzene ring deformation. On the other hand, the result using the 6-31G(d) basis set agrees with the observed spectra, although similar splitting occurs to a small extent. We also checked the solvent species dependence on the calculation using pNA-methanol clusters. The results are similar to those for pNA-water clusters (see Supporting Information)
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