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Trends in the Torsional Potentials of Methoxy and Trifluoromethoxy Groups: An ab Initio and Density Functional Study on the Structure of para-Substituted Pyridines and Pyridinium Cations

โœ Scribed by Klocker, Johanna; Karpfen, Alfred; Wolschann, Peter


Book ID
126192562
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
99 KB
Volume
107
Category
Article
ISSN
1089-5639

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โœ Jacek Koput ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 472 KB

The molecular parameters of hydrogen peroxide, H.,O:, have been determined in large-scale ab initio calculations using the coupled cluster method, CCSD(T), and basis sets of doubleto quadruple-zeta quality. With the larogest basis set employed, cc-pVQZ, the equilibrium parameters are determined to b