𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Characterization of O–H⋯O interactions in linear and cyclic clusters of boric acid: An ab initio, DFT, QTAIM and NBO study

✍ Scribed by Mehdi D. Esrafili; Vahideh Alizadeh


Book ID
116379945
Publisher
Elsevier
Year
2011
Tongue
English
Weight
684 KB
Volume
974
Category
Article
ISSN
2210-271X

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


An ab initio study of water clusters in
✍ D. M. Upadhyay; M. K. Shukla; P. C. Mishra 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 263 KB 👁 2 views

Geometries of several clusters of water molecules including single minimum energy structures of n-mers (n = 1-5), several hexamers and two structures of each of heptamer to decamer derived from hexamer cage and hexamer prism were optimized. One structural form of each of 11-mer and 12-mer were also

The electronic states and Lewis acidity
✍ Hiroto Tachikawa; Takeshi Tsuchida 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 457 KB

The electronic states of the surface and bulk aluminum ions in y-Al,O, have been determined by using ab initio molecular orbital (MO) method. As bulk and surface models of y-AlzOs, [Al(OH),J3-" and [Al(OH),\_,]4-" (n=4, 6) clusters for one-unit model and [A120(OH>,,J4-" and [A120(OH),\_2]6-m (m=6, 1

π-Bond vs. Agostic Interaction in Three-
✍ Isabelle Demachy; François Volatron 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 361 KB 👁 1 views

Rotational barriers and π conjugation effects have been SCH 3 species. An acute B-S-C angle (69.6°) is found, thus evidencing a direct H•••B agostic interaction with a four-studied in H 2 X-YR systems (X = Al, B; Y = O, S; R = H, CH 3 ) by means of ab initio calculations at the MP4/6-311G\*\*// memb