ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The electronic structure of 4-H-pyran-4-one and its sulfur analogues were studied using ab initio wave-functions. Bond lengths and overlap populations suggest low aromaticity for this group of compounds. Examination of Jorgensen plots of the lowest π orbitals of I--IV leads to the aromaticity order 4H-thiopyran-4-thione (IV) 〉 4H-thiopyran-4-one (II) 〉 4H-pyran-4-thione (III) 〉 4H-pyran-4-one (I). The effects of including d orbitals were studied using the 3-21G, 3-21G* (6d), and 3-21G* (5d) basis sets. Optimized bond lengths, vibrational frequencies, ionization energies, and dipole moments were also obtained, and results for different basis sets were compared.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560290541
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