𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Molecular orbital theory of the hydrogen bond. PI electrons as proton acceptors

✍ Scribed by Janet E. Del Bene

Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
524 KB
Volume
24
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Molecular orbital theory of the hydrogen
Molecular orbital theory of the hydrogen bond. XXX. Water-cytosine complexes
✍ Janet E. Del Bene πŸ“‚ Article πŸ“… 1983 πŸ› John Wiley and Sons 🌐 English βš– 689 KB

Ab initio SCF and SCF-CI calculations with the STO-3G basis set have been performed to investigate the structures and energies of water-cytosine complexes and the intermolecular water-cytosine surface in the cytosine molecular plane. Although there are six nominal hydrogen-bonding sites in this plan

Molecular orbital theory of the hydrogen
Molecular orbital theory of the hydrogen bond. 26. The hydration of uracil
✍ Janet E. Del Bene πŸ“‚ Article πŸ“… 1981 πŸ› John Wiley and Sons 🌐 English βš– 512 KB

## Abstract __Ab initio__ SCF calculations with the STO‐3G basis set have been performed to determine the structure and stability of a 6:1 water:uracil heptamer in which water molecules are hydrogen bonded to uracil at each of the six hydrogen‐bonding sites in the uracil molecular plane. The struct

Molecular orbital theory of the hydrogen
Molecular orbital theory of the hydrogen bond. The effect of intramolecular hydrogen bonding on n orbital energies and n β†’ Ο€* transition energies in Ξ²-hydroxyacrolein
✍ Janet E. Del Bene πŸ“‚ Article πŸ“… 1976 πŸ› Elsevier Science 🌐 English βš– 332 KB

Ab initio 3CF and SCP Cl caJcuJatjons ~4th Zhe STO-3C basis set have been pcrformcd in this study of the effect of jntramolccubr hydrogen bonding on n orbital cncrgjcs and n -r I?\* transition encrgiw in ,&hydroxyacrofcin. In the hydrogen bonded C, form, the n orbital is stabWed and the n -+ s\* tnn

Molecular orbital theory of the hydrogen
Molecular orbital theory of the hydrogen bond. 25. Water–uracil complexes in excited n β†’ Ο€ states
✍ Janet E. Del Bene πŸ“‚ Article πŸ“… 1981 πŸ› John Wiley and Sons 🌐 English βš– 602 KB

Hydrogen bonding of uracil with water in excited nx\* states has been investigated by means of ab initio SCF-CI calculations on uracil and water-uracil complexes. Two low-energy excited states arise from n -T\* transitions in uracil. The first is due to excitation of the C4-O group, while the second

Molecular orbital theory of the hydrogen
Molecular orbital theory of the hydrogen bond. 27. Substituent effects in water: 4-R-pyrimidine complexes
✍ Janet E. Del Bene πŸ“‚ Article πŸ“… 1981 πŸ› John Wiley and Sons 🌐 English βš– 716 KB

Ab initio SCF calculations with the STO-3G basis set have been performed to investigate substituent effects on the structures and stabilization energies of water4-R-pyrimidine complexes, with R including CH3, NH2, OH, F, CzH3, CHO, and CN. Except for the cyclic water:4-aminopyrimidine complex hydrog