✦ LIBER ✦

Position of protonation of the cresols: Semi-empirical and ab initio calculations

✍ Scribed by Maurice M. Bursey; Raymond S. Greenberg; Lee G. Pedersen

Publisher: Elsevier Science
Year: 1975
Tongue: English
Weight: 405 KB
Volume: 36
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(75)80282-x

No coin nor oath required. For personal study only.

✦ Synopsis

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.

📜 SIMILAR VOLUMES

Ab initio, semi-empirical, and classical

Ab initio, semi-empirical, and classical calculations of simple hydrated ions

✍ 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

Comparison of Semi-Empirical and Ab Init

Comparison of Semi-Empirical and Ab Initio Calculations of the Mixing Properties of MO–M′O Solid Solutions

✍ Vadim S. Urusov 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 165 KB

Theoretical determination of structural

Theoretical determination of structural parameters for s-triazine and some derivatives. Comparison between ab initio and semi-empirical calculations

✍ S. Creuzet; J. Langlet 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 420 KB

The structures of r-triazine and some derivatives have been determined by ab initio computations with the 6-3 1 G and Dunning basis sets augmented by polarization functions. The effect of addition of the polarization functions as well as correlation effects, using a Meller-Plesset procedure, is anal

Structural and Torsional Properties of o

Structural and Torsional Properties of o-Cresol and o-Cresol-OD as Obtained from Microwave Spectroscopy and ab Initio Calculations

✍ A Welzel; A Hellweg; I Merke; W Stahl 📂 Article 📅 2002 🏛 Elsevier Science 🌐 English ⚖ 164 KB

The microwave spectra of o-cresol and of o-cresol-OD were assigned using molecular beam Fourier transform microwave (MB-FTMW) spectrometers in the frequency range of 3-40 GHz. Two conformers of o-cresol were measured where the hydroxy group is syn with respect to the methyl group in one case and ant

Planarity of conjugated cyclic systems a

Planarity of conjugated cyclic systems and prediction of rotational constants: ab initio and semi-empirical calculations of some cross-conjugated compounds

✍ Wolfgang Hutter; Hans-Karl Bodenseh; Marwan Dakkouri 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 567 KB

An ab initio MO calculation of the elect

An ab initio MO calculation of the electronic structure and geometry of protonated methanol

✍ Even Flood; Edvin Wisløff Nilssen 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 507 KB