๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Isomer structures of thioketene and its cyclic oligomers.Ab initiocalculations

โœ Scribed by Yu. L. Frolov; A. G. Malkina; B. A. Trofimov


Publisher
SP MAIK Nauka/Interperiodica
Year
2005
Tongue
English
Weight
94 KB
Volume
46
Category
Article
ISSN
0022-4766

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


On the crucial importance of polarizatio
โœ Volker Jonas; Gernot Frenking ๐Ÿ“‚ Article ๐Ÿ“… 1991 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 761 KB

Ab initio quantum-mechanical calculations at the MP2/6-31G(2d)//MP2/6-31G(d) level of theory predict that the tram (la) conformation of chlorocarbonyl isocyanate ClC(O)NCO is 0.73 kcal/mol lower in energy than the cis (lb) isomer. This is in excellent agreement with experimental results obtained by