𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Molecular orbital theory of the hydrogen bond. 26. The hydration of uracil

✍ Scribed by Janet E. Del Bene

Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
512 KB
Volume
2
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

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 structure of the heptamer describes a stable arrangement of these six water molecules, which are the primary solvent molecules in the first solvation shell, and is suggestive of the arrangement of secondary solvent molecules in that shell in the nonpolar region of the uracil molecular plane. The stabilization energy of the heptamer is 49.6 kcal/mol, or 8.3 kcal/mol per water molecule. The hydrogen bonds between uracil and water are the primary factor in the stabilization of the complex, although water–water interactions and nonadditivity effects are also significant.

πŸ“œ SIMILAR VOLUMES

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. 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

Thermodynamics of hydrogen bonding from
Thermodynamics of hydrogen bonding from molecular orbital theory: 2. Organics
✍ Jeffrey P. Wolbach; Stanley I. Sandler πŸ“‚ Article πŸ“… 1997 πŸ› American Institute of Chemical Engineers 🌐 English βš– 815 KB

## Hartree-Fock theory and density functional theory were used to compute the enthalpy and entropy changes of dimerization for a number of hydrogen-bonding compounds. In Part 1, the calculational methods and procedures use for the water dimer are described, and the results obtained are compared with

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