✦ LIBER ✦

Aromaticity: an ab Initio Evaluation of the Properly Cyclic Delocalization Energy and the π-Delocalization Energy Distortivity of Benzene

✍ Scribed by Angeli, Celestino; Malrieu, Jean-Paul

Book ID: 127088792
Publisher: American Chemical Society
Year: 2008
Tongue: English
Weight: 205 KB
Volume: 112
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp805870r

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

An ab initio valence bond (VB) calculati

An ab initio valence bond (VB) calculation of the π delocalization energy in borazine, B3N3H6

✍ Daniel Benker; Thomas M. Klapötke; Gerhard Kuhn; Jiabo Li; Christian Miller 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 107 KB 👁 1 views

## Abstract Valence bond (VB) calculations using a double‐zeta D95 basis set have been performed for borazine, B~3~N~3~H~6~ and for benzene, C~6~H~6~ in order to determine the relative weights of individual standard Lewis structures. In the delocalized resonance scheme of borazine, the structure (I

Energetic Aspects of Cyclic Pi-Electron

Energetic Aspects of Cyclic Pi-Electron Delocalization: Evaluation of the Methods of Estimating Aromatic Stabilization Energies

✍ Michal Ksawery Cyranski 📂 Article 📅 2006 🏛 John Wiley and Sons ⚖ 8 KB

## Abstract For Abstract see ChemInform Abstract in Full Text.

Synthesis and Study of Pseudo-Aromatic C

Synthesis and Study of Pseudo-Aromatic Compounds. III. The Correlation of Nuclear Magnetic Resonance Solvent Shifts with π-Electronic Delocalization Energies in Aromatic Compounds

✍ Bertelli, Domenick J.; Golino, Carlo 📂 Article 📅 1965 🏛 American Chemical Society 🌐 English ⚖ 639 KB

New basis sets for the evaluation of int

New basis sets for the evaluation of interaction energies: an ab initio study of the He–He, Ne–Ne, Ar–Ar, He–Ne, He–Ar and Ne–Ar van der Waals complex internuclear potentials and ro-vibrational spectra

✍ Baranowska, Angelika; Capelo, Silvia Bouzón; Fernández, Berta 📂 Article 📅 2010 🏛 Royal Society of Chemistry 🌐 English ⚖ 527 KB

Rate constant for OH([sup 2]Π)+O([sup 3]

Rate constant for OH([sup 2]Π)+O([sup 3]P)→H([sup 2]S)+O[sub 2]([sup 3]Σ[sub g][sup −]) reaction on an improved ab initio potential energy surface and implications for the interstellar oxygen problem

✍ Xu, Chuanxiu; Xie, Daiqian; Honvault, Pascal; Lin, Shi Ying; Guo, Hua 📂 Article 📅 2007 🏛 American Institute of Physics 🌐 English ⚖ 462 KB