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Free-electron theory of substituent effects on molecular orbital coefficients

โœ Scribed by Chen Zhixing


Publisher
Springer
Year
1990
Tongue
English
Weight
456 KB
Volume
5
Category
Article
ISSN
0259-9791

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Molecular orbital theory of the hydrogen
โœ Janet E. Del Bene ๐Ÿ“‚ Article ๐Ÿ“… 1981 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 716 KB

Ab initio SCF calculations with the STO-3G basis set have been performed to investigate substituent effects on the structures and stabilization energies of water4-R-pyrimidine complexes, with R including CH3, NH2, OH, F, CzH3, CHO, and CN. Except for the cyclic water:4-aminopyrimidine complex hydrog