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Application of semi-empirical and ab initio quantum mechanical calculations

✍ Scribed by Paul von Ragué Schleyer

Publisher
Springer Netherlands
Year
1988
Tongue
English
Weight
134 KB
Volume
2
Category
Article
ISSN
0920-654X

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📜 SIMILAR VOLUMES

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✍ K.G. Breitschwerdt; H. Kistenmacher 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 447 KB

## Recehd 15 Noxmber 1971 The energies of hydrated Iif, Na\*+, F-, 2nd Cl-ions ha.\= been calculated for coordination numbers up to 8. The resuits ofnb initio, ~c~li~rnpiljuf MO, and ciassinl methods are compared. The most probable, coordin3tioo numbers arid the corresponding orientation of the -x

Position of protonation of the cresols:
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✍ Maurice M. Bursey; Raymond S. Greenberg; Lee G. Pedersen 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 405 KB

## STO-3C and INDO ulculations on the isomeric cresols and the protouted cresols indicated that protonation occurs most ieadily para to the hydroxy substitucnt, as is observed commonly in experimental work.