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Characterization of a Dihydrogen Bond on the Basis of the Electron Density

✍ Scribed by Popelier, P. L. A.

Book ID
115537710
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
71 KB
Volume
102
Category
Article
ISSN
1089-5639

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Time-dependent density functional theory
Time-dependent density functional theory study on excited-state dihydrogen bonding OH···HGe of the dihydrogen-bonded phenol-triethylgermanium complex
✍ Ning-Ning Wei; Ce Hao; Zhilong Xiu; Jingwen Chen; Jieshan Qiu 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 471 KB 👁 2 views

## Abstract Intermolecular dihydrogen bond OH···HGe in the electronically excited state of the dihydrogen‐bonded phenol–triethylgermanium (TEGH) complex was studied theoretically using time‐dependent density functional theory. Analysis of the frontier molecular orbitals revealed a locally excited