Abstract:
:4'-substituted neutral/protonated furfurylidenanilines and trans-styrylfurans are able to exist in two different conformations related to the rotation around the furan ring-bridge double bond. In this work, the equilibrium geometry and the corresponding rotational barrier of the benzene ring for each furan derivative conformation were calculated by DFT methods. The trend and shape of the rotational barrier are rationalized within natural bond orbitals as well as atoms-in-molecules approach. For the corresponding equilibrium geometries, (1)H and (13)C substituent induced shifts (SIS) were calculated and compared with experimental values. Calculated shielding constants are shown to be sensitive to the substituent effect through a linear fit with substituent's Hammett constants. An alternative approach was followed for assessing the effect of substituents over SIS through comparing the differences in isotropic shielding constants with NBO charges as well as with (1)H and (13)C experimental chemical shifts.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Santos-Carballal D,Suardíaz R,Crespo-Otero R,González L,Pérez CSdoi
10.1007/s00894-013-1964-zsubject
Has Abstractpub_date
2013-10-01 00:00:00pages
4591-601issue
10eissn
1610-2940issn
0948-5023journal_volume
19pub_type
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