✦ LIBER ✦

Internal rotation in squaramide and related compounds. A theoretical ab initio study

✍ Scribed by Pere M. Deyà; Antonio Frontera; Guillem A. Suñer; David Quiñonero; Carolina Garau; Antoni Costa; Pau Ballester

Publisher: Springer
Year: 2002
Tongue: English
Weight: 255 KB
Volume: 108
Category: Article
ISSN: 1432-2234
DOI: 10.1007/s00214-002-0373-7

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Theoretical barrier to rotation in subst

Theoretical barrier to rotation in substituted triptycenes: A semi-empirical and Ab initio study

✍ Gordon M. Elsey; Marisa D. Ciampini; Dennis K. Taylor 📂 Article 📅 1997 🏛 Elsevier Science 🌐 French ⚖ 421 KB

The semi-empirical molecular orbital method AM1 has been found to accurately reproduce both the structure and barrier to rotation in a wide variety of 9substituted triptycenes. Additionally, the general trends observed for derivatives which display the "negative buttressing effect" are also reproduc

Infrared and Raman study and ab initio c

Infrared and Raman study and ab initio calculations of internal rotation in methylisopropenyl ether

✍ Enzo Gallinella; Ugo Pincelli; Beniamino Cadioli 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 883 KB

Theoretical ab initio SCF-CI study of th

Theoretical ab initio SCF-CI study of the photochemical behavior of HN3 and related species

✍ A. Sevin; J.P. Le Roux; B. Bigot; A. Devaquet 📂 Article 📅 1980 🏛 Elsevier Science 🌐 English ⚖ 839 KB

Experimental and ab initio study on stru

Experimental and ab initio study on structures and internal barriers to rotation in α-stannyl, germanium, and silicon carbamates

✍ Khosrow Jadidi; Nader Ghaffari Khaligh; Parisa Islami; Reza Aryan; Hamid Arvin-N 📂 Article 📅 2009 🏛 Elsevier Science 🌐 English ⚖ 185 KB

Infrared and ab initio studies of compou

Infrared and ab initio studies of compounds containing SiH bonds: Vibration-internal rotation spectra and silyl group geometry in PhSiHD2

✍ D.C. McKean; I. Torto; James E. Boggs; Kangnian Fan 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 628 KB

A theoretical study of the rotational is

A theoretical study of the rotational isomers of nitrosomethanol by semiempirical (AM1) and ab initio methods

✍ Derek Higgins; Colin Thomson 📂 Article 📅 1988 🏛 John Wiley and Sons 🌐 English ⚖ 899 KB

The conformational potential energy surface as a function of the two internal torsion angles in C-nitrosomethanol has been obtained using the semiempirical AM1 method. Optimized geometries are reported for the local minima on this surface and also for the corresponding points on the HF/6-31G, 6-31G\