𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Computationally Efficient Methodology To Calculate C−H and C−X (X = F, Cl, and Br) Bond Dissociation Energies in Haloalkanes.

✍ Scribed by McGivern, W. Sean; Derecskei-Kovacs, Agnes; North, Simon W.; Francisco, Joseph S.

Book ID
126216633
Publisher
American Chemical Society
Year
2000
Tongue
English
Weight
9 KB
Volume
104
Category
Article
ISSN
1089-5639

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab Initio calculations of the stabilizat
Ab Initio calculations of the stabilization energies of the conformational and the structural isomers of C3H7X where X = F, Cl, and Br
✍ Mustafa R. Helal; Yaser A. Yousef; Akef T. Afaneh 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 94 KB 👁 1 views

## Abstract HF, MP2, and B3LYP calculations with different basis sets have been used in the computation of the stabilization energies of C~3~H~7~X isomers, where X is F, Cl, and Br. The experimental stabilization energies of the structural isomers of C~3~H~7~Cl and C~3~H~7~Br have been reproduced v

Molecular orbital calculations of the su
Molecular orbital calculations of the substituent effect on intermolecular CH/π interaction in C2H3X–C6H6 complexes (X=H, F, Cl, Br, and OH)
✍ Osamu Takahashi; Yuji Kohno; Ko Saito 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 234 KB

The effect of a substituent group in dimeric complexes of benzene with ethylene and its four derivatives on the intermolecular CH/p interaction was studied theoretically. The hydrogen-bonding nature of the CH/p interaction is confirmed by the bond critical point analysis within the atoms-in-molecule