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CNDO/2 Molecular orbital calculations on hydrogen bond and charge transfer interactions with π-electron donors

✍ Scribed by A.S.N. Murthy; P.L. Prasad; Surjit Singh

Publisher: Elsevier Science
Year: 1976
Weight: 223 KB
Volume: 8
Category: Article
ISSN: 0001-8716
DOI: 10.1016/0001-8716(76)80008-9

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✦ Synopsis

CND0/2 calculations for hydrogen bond interaction of Hz0 and HF and the charge transfer interaction of chlorine with benzene have been carried out. While the dissociation energies for hydrogen bond interactions are satisfactory, they are large for charge transfer interactions.

The axial model for the chlorinebenzene interaction has been found to be more stable.

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Charge-transfer character of halogen bon

Charge-transfer character of halogen bonding: Molecular structures and electronic spectroscopy of carbon tetrabromide and bromoform complexes with organic σ- and π-donors

✍ S. V. Rosokha; I. S. Neretin; T. Y. Rosokha; J. Hecht; J. K. Kochi 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 262 KB

## Carbon tetrabromide and bromoform are employed as prototypical electron acceptors to demonstrate the charge-transfer nature of various intermolecular complexes with three different structural types of electron donors represented by (1) halide and pseudohalide anions, (2) aromatic (πbonding) hydro