𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Conformations of ethylbenzene (CH3CH2Ph). An ab initio study

✍ Scribed by Ödön Farkas; Salvatore J. Salpietro; Pál Császár; Imre G. Csizmadia

Book ID
114141994
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
500 KB
Volume
367
Category
Article
ISSN
0166-1280

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Agostic CHM interactions and the struct
Agostic CHM interactions and the structure of Ti(PH2CH2)2Cl3CH3: an ab initio investigation
✍ Horst Weiss; Frank Haase; Reinhart Ahlrichs 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 308 KB

The equilibrium geometry of the title compound, which serves as a model for Ti (dmpe)C13CH3, has been obtained by means of SCF and MP2 calculations. The computed MP2 geometry is in excellent agreement with experimental neutron diffraction data. The crucial angle Ti-C-H of 93.5 ° that led previous wo

The origin of barriers to internal rotat
The origin of barriers to internal rotation. An energy decomposition study for CH3CH3, CH3NH2 and CH3OH
✍ Keiji Morokuma; Hideaki Umeyama 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 517 KB

The energy decomposition analysis of Morokuma and Kitaura-Morokuma is used to clucidatc the origin of the rotational barrier. The barrier of ethane, defined as the difference between the methyl radical-methyl radical interaction energy in a staggered and an eclipsed conformation, is found to be domi