𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A Theoretical Study of Complex Formation between Formaldehyde and Lithium

✍ Scribed by Tae-Kyu Ha; Urs P. Wild; René O. Kühne; Charles Loesch; Thierry Schaffhauser; Johanna Stachel; Alexander Wokaun

Publisher
John Wiley and Sons
Year
1978
Tongue
German
Weight
422 KB
Volume
61
Category
Article
ISSN
0018-019X

No coin nor oath required. For personal study only.

✦ Synopsis

A b initio SCF and CI calculations on the cationic and neutral complexes of formaldehyde and lithium are reported. For the cationic complex CH20/Li+, the stabilization energy of 41.7 kcaVmol obtained from the SCF calculation increases to 51.6 kcaVmol if a configuration interaction is introduced. For the neutral complex CH,O-/Li+, the C2,-conformer of the 2Al-state with the equilibrium bond distances of d(C-0)= 1.23 A and d(0-Li)= 1.90 A is calculated to be more stable than the 2Bl-state with d(C-Oj= 1.34 A, and d(0-Lij= 1.65 A.

Charge transfer and polarization effects upon complex formation are discussed.

📜 SIMILAR VOLUMES

Theoretical Study of the Interplay betwe
Theoretical Study of the Interplay between Lithium Bond and Hydrogen Bond in Complexes Involved with HLi and HCN
✍ Qingzhong Li; Ting Hu; Xiulin An; Wenzuo Li; Jianbo Cheng; Baoan Gong; Jiazhong 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 180 KB 👁 2 views

## Abstract __The lithium‐ and hydrogen‐bonded complex of HLiNCHNCH is studied with ab initio calculations. The optimized structure, vibrational frequencies, and binding energy are calculated at the MP2 level with 6‐311++G(2d,2p) basis set. The interplay between lithium bonding and hydrogen bondi

Theoretical study of a vanadate peptide
Theoretical study of a vanadate peptide complex
✍ B�hl, Michael 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 268 KB 👁 1 views

Ž . w Ž .Ž .Ž .x shifts GIAO-B3LYPrI are reported for selected VO OH OH glyglyЈ 2 w Ž .Ž .x Ž isomers, deprotonated forms thereof, and VO OH glyglyЈ glyglyЈ s . Ž 51 . H N-CH -CO-N-CH -COO . The ␦ V values are quite sensitive to 2 2 2 structural details in the first and second coordination spheres