𝔖 Bobbio Scriptorium
✦   LIBER   ✦

An ab initio molecular orbital study of intramolecular H-bonding: 1,3 propanediol

✍ Scribed by Allan Johansson; Peter Kollman; Steve Rothenberg

Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
340 KB
Volume
18
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

An ab initio molecular orbital calculation has been carried out for three different conformations of I,3 propanediol, onr: ol'\vhich permits intrumolccular hvdroscn bonding. This is the first intrnmolwular H-bond stlidied by ab initio quanium mecllanicltl methods. The Af:' for H-bond Vormztion is compJted IO be 0.9 kcal/mole on? the charge redistributions and molcculnr orbitcl energy chanses arc compnrcd to those found in intermolecular H-bonds.

πŸ“œ SIMILAR VOLUMES

Ab initio molecular orbital study of 1-f
Ab initio molecular orbital study of 1-fluorosilatrane
✍ G. I. Csonka; P. Hencsei πŸ“‚ Article πŸ“… 1994 πŸ› John Wiley and Sons 🌐 English βš– 828 KB

## Abstract The molecular geometry of 1‐fluorosilatrane was optimized fully by restricted Hartree–Fock (HF) calculations using the 3‐21G, 3‐21G(__d__) and 6‐31G(__d__) basis sets, with the aim of locating the positions of the local minima on the energy hypersurface. The optimized geometries were co

Ab initio molecular orbital study of dim
Ab initio molecular orbital study of dimer CHF3
✍ Anthony Popowicz; Takanobu Ishida πŸ“‚ Article πŸ“… 1981 πŸ› Elsevier Science 🌐 English βš– 413 KB

Various dlmer configurations of iluoroform have been mdied by means of the GAUSSIAN-70 &on&n usmg the rnmlmal STO-3G basis set The largest dunenzation energy, 0 68 kul/mol. occurs in an end-to-end bnear geometry wth a H...F distance. of 2 3 A and the electron donor molecule tilted at 45O with respec

Conformational analysis of allylamine. A
Conformational analysis of allylamine. An ab initio molecular orbital study
✍ James Kao; Jeffrey I. Seeman πŸ“‚ Article πŸ“… 1984 πŸ› John Wiley and Sons 🌐 English βš– 575 KB

The conformational characteristics of allylamine were investigated by the ab initio STO-~G basis set. The results indicate that the molecule exists in a number of stable conformations through rotations about the CC-NH and CC-CN bonds. The TE ( &u~-CCNLP, LP representing lone-pair electrons, and ecli

An AB initio molecular orbital study of
An AB initio molecular orbital study of the PF2 radical
✍ J.C. Cobb; A. Hinchliffe πŸ“‚ Article πŸ“… 1974 πŸ› Elsevier Science 🌐 English βš– 129 KB

Kcccivud 4 Ocrobcr I97 3 Gaussian orbital calculations 01. the ESR coupling consrunts in the PI-2 radical arc prescnred, in cscellcnt agree mcnt with experiment.