𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Sulfur–Aromatic Interactions: A Computational Study of the Dimethyl Sulfide–Benzene Complex

✍ Scribed by Julianto Pranata

Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
140 KB
Volume
25
Category
Article
ISSN
0045-2068

No coin nor oath required. For personal study only.

✦ Synopsis

To investigate sulfur-aromatic interactions, intermolecular interaction energies between dimethyl sulfide and benzene were computed using ab initio molecular orbital calculations. Inclusion of electron correlation at the MP2 level predicted significantly more stable complexes compared to Hartree-Fock calculations, whereas density functional theory with the B3LYP functional shows no improvement over Hartree-Fock calculations. The molecular mechanics force fields AMBER95 and OPLS-AA were successful in reproducing the MP2 results.

📜 SIMILAR VOLUMES

A Preliminary Study of Host-Guest Intera
A Preliminary Study of Host-Guest Interactions in Polymeric Clathrates – An Ab Initio Study of the Model Complexes Benzene/X2 (X = F, Cl, Br, I)
✍ Giuseppe Milano; Gaetano Guerra; Luigi Cavallo 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 125 KB 👁 3 views

A systematic ab initio investigation of the complexes rationalized in terms of the electrostatic fields generated by the interacting molcules. Higher binding energies have been benzene/halogen molecules is presented. For the whole halogen series, the T-shaped geometry is clearly favored calculated o