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Molecular orbital calculations of pyrazoles. Part I. Alkyl- and arylpyrazoles

โœ Scribed by Finar, I. L.


Book ID
121078300
Publisher
Royal Society of Chemistry
Year
1968
Weight
958 KB
Category
Article
ISSN
0045-6470

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CNDO molecular orbital calculations on p
โœ S.J. Chantrell; C.A. McAuliffe; R.W. Munn; A.C. Pratt; R.F. Weaver ๐Ÿ“‚ Article ๐Ÿ“… 1977 ๐Ÿ› Elsevier Science โš– 814 KB

Semi-empirical CNDO/2 MO calculations are reported for the ground states of porphyrin, 2,4-divinylporphyrin (DVP), and alpha, beta, gamma, delta-tetraphenylporphyrin (TPP). Results for TPP refer to the conformation with all phenyl groups perpendicular to the porphyrin ring, calculated to be 108 kJ m